(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one

C21H38O4 — CID 14759541

IUPAC(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
SMILESCCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C21H38O4/c1-7-16(17(22)8-2)19-14(5)13-21(10-4,25-19)18-11-12-20(23,9-3)15(6)24-18/h14-16,18-19,23H,7-13H2,1-6H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1
InChIKeyJXUDQBSGEJPHQY-UKSDXMLSSA-N
MW354.53 g/mol
LogP4.27
Rot. Bonds7

About (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one

(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one (PubChem CID 14759541) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one.

Molecular Properties

Compound Name(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
PubChem CID14759541
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one
SMILESCCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C21H38O4/c1-7-16(17(22)8-2)19-14(5)13-21(10-4,25-19)18-11-12-20(23,9-3)15(6)24-18/h14-16,18-19,23H,7-13H2,1-6H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1
InChIKeyJXUDQBSGEJPHQY-UKSDXMLSSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one with MolForge

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Related Compounds

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Antibiotic X 14889A
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2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
CID 13247577
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxononyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
CID 44379325
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379548
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxononyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379636
2-[(1R,4S,5R)-4-methyl-4-(4,7,8-trimethyl-5-oxononyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44378855
1-[(2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-methyloxepan-2-yl]-4,8-dimethylnonan-5-one
CID 44379543
Inostamycin C
CID 10009540
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-[(1S)-1-hydroxypropyl]-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10314595
(3R,5S,6S,7S)-7-[(2R,3S,4R,5S,6S)-3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
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CID 156580443

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The IUPAC name of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one (CID 14759541) is (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one.
What is the SMILES notation for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The canonical SMILES for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one is CCC(=O)[C@H](CC)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.
What is the InChIKey of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
The InChIKey is JXUDQBSGEJPHQY-UKSDXMLSSA-N. The full InChI is InChI=1S/C21H38O4/c1-7-16(17(22)8-2)19-14(5)13-21(10-4,25-19)18-11-12-20(23,9-3)15(6)24-18/h14-16,18-19,23H,7-13H2,1-6H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1.
What are the key properties of (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one?
(4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one has a molecular weight of 354.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]hexan-3-one is sourced from PubChem (CID 14759541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).