(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one

C20H30O3 — CID 162878046

IUPAC(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
SMILESC=C[C@@](C)(O)CC/C=C1/C[C@H](/C=C(\C)CCC=C(C)C)OC1=O
InChIInChI=1S/C20H30O3/c1-6-20(5,22)12-8-11-17-14-18(23-19(17)21)13-16(4)10-7-9-15(2)3/h6,9,11,13,18,22H,1,7-8,10,12,14H2,2-5H3/b16-13+,17-11-/t18-,20+/m0/s1
InChIKeyAYKMUWWDCKYTDG-HCWGZADXSA-N
MW318.46 g/mol
LogP4.64
Rot. Bonds8

About (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one

(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one (PubChem CID 162878046) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
PubChem CID162878046
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
SMILESC=C[C@@](C)(O)CC/C=C1/C[C@H](/C=C(\C)CCC=C(C)C)OC1=O
InChIInChI=1S/C20H30O3/c1-6-20(5,22)12-8-11-17-14-18(23-19(17)21)13-16(4)10-7-9-15(2)3/h6,9,11,13,18,22H,1,7-8,10,12,14H2,2-5H3/b16-13+,17-11-/t18-,20+/m0/s1
InChIKeyAYKMUWWDCKYTDG-HCWGZADXSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-(4-hydroxy-4-methylhex-5-enylidene)oxolan-2-one
CID 14633116
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
(3S,6Z)-3-methyl-6-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]hex-1-en-3-ol
CID 163195573
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
(3S,6E)-3,7-dimethylnona-1,6-dien-3-ol
CID 38988672
(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 159991235
(6E,10E,14S)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-one
CID 163027409

Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one?
The IUPAC name of (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one (CID 162878046) is (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one.
What is the SMILES notation for (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one?
The canonical SMILES for (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one is C=C[C@@](C)(O)CC/C=C1/C[C@H](/C=C(\C)CCC=C(C)C)OC1=O.
What is the InChIKey of (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one?
The InChIKey is AYKMUWWDCKYTDG-HCWGZADXSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-20(5,22)12-8-11-17-14-18(23-19(17)21)13-16(4)10-7-9-15(2)3/h6,9,11,13,18,22H,1,7-8,10,12,14H2,2-5H3/b16-13+,17-11-/t18-,20+/m0/s1.
What are the key properties of (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one?
(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one has a molecular weight of 318.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one is sourced from PubChem (CID 162878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).