(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one

C24H42O7 — CID 158602354

IUPAC(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
SMILESC=C1C[C@](C)([C@H](O)C(=O)C[C@@H](C)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C24H42O7/c1-13(19-10-20(28)23(5,6)21(30-19)9-17(26)12-25)8-18(27)22(29)24(7)11-14(2)15(3)16(4)31-24/h13,15-17,19-22,25-26,28-29H,2,8-12H2,1,3-7H3/t13-,15-,16-,17+,19+,20-,21-,22-,24-/m1/s1
InChIKeyULJRCCZVNJHMJO-NIZBGJNOSA-N
MW442.59 g/mol
LogP1.99
Rot. Bonds8

About (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one

(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one (PubChem CID 158602354) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one.

Molecular Properties

Compound Name(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
PubChem CID158602354
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
SMILESC=C1C[C@](C)([C@H](O)C(=O)C[C@@H](C)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C24H42O7/c1-13(19-10-20(28)23(5,6)21(30-19)9-17(26)12-25)8-18(27)22(29)24(7)11-14(2)15(3)16(4)31-24/h13,15-17,19-22,25-26,28-29H,2,8-12H2,1,3-7H3/t13-,15-,16-,17+,19+,20-,21-,22-,24-/m1/s1
InChIKeyULJRCCZVNJHMJO-NIZBGJNOSA-N
XLogP1.99
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-chloro-2-oxo-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]ethyl] benzoate;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]pentan-2-one;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
CID 160680243
1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione
CID 157404019
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020102
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 76959410
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methylsulfanyloxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020425
(2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177451123
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 90208942
[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate
CID 156647079
(2S,3R)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S,3S)-N-[(R)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methoxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 158996671
(2S,4S,6R)-6-(2-hydroxybutyl)-2-[(2S)-2-hydroxypent-4-enyl]-3,3-dimethyloxan-4-ol
CID 102202843
methyl (5R)-6-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxyhexanoate
CID 10257500
(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 163023718

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one?
The IUPAC name of (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one (CID 158602354) is (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one.
What is the SMILES notation for (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one?
The canonical SMILES for (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one is C=C1C[C@](C)([C@H](O)C(=O)C[C@@H](C)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one?
The InChIKey is ULJRCCZVNJHMJO-NIZBGJNOSA-N. The full InChI is InChI=1S/C24H42O7/c1-13(19-10-20(28)23(5,6)21(30-19)9-17(26)12-25)8-18(27)22(29)24(7)11-14(2)15(3)16(4)31-24/h13,15-17,19-22,25-26,28-29H,2,8-12H2,1,3-7H3/t13-,15-,16-,17+,19+,20-,21-,22-,24-/m1/s1.
What are the key properties of (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one?
(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one has a molecular weight of 442.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one is sourced from PubChem (CID 158602354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).