(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

C21H32O5 — CID 163194743

IUPAC(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@@H](O)CCC2=O)O1
InChIInChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21-/m0/s1
InChIKeyAGIQMOPLGHERJR-AUJICHEWSA-N
MW364.48 g/mol
LogP3.51
Rot. Bonds6

About (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one (PubChem CID 163194743) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
PubChem CID163194743
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@@H](O)CCC2=O)O1
InChIInChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21-/m0/s1
InChIKeyAGIQMOPLGHERJR-AUJICHEWSA-N
XLogP3.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one with MolForge

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Related Compounds

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(2R,3aR,7aR)-3a,7a-dihydroxy-2-pentadecyl-3,4-dihydro-2H-1-benzofuran-5-one
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CID 11510117
Tricycloalternarene 3a
CID 15720100
(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid
CID 72704486
Pestalotheol H
CID 56595624
Tricycloalternarene 6a
CID 100943921
Tricycloalternarene 7a
CID 100943923
Tricycloalternarene 1a
CID 101936006
Tricycloalterfurene C
CID 139589791

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one (CID 163194743) is (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)[C@@H](O)CCC2=O)O1.
What is the InChIKey of (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
The InChIKey is AGIQMOPLGHERJR-AUJICHEWSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,23-25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21-/m0/s1.
What are the key properties of (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?
(4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one has a molecular weight of 364.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-hydroxy-3-methyloxolan-2-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 163194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).