(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one

C20H30O3 — CID 11034502

IUPAC(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
SMILESC/C1=C/CC/C2=C/CC[C@](C)(O)[C@H](/C=C(/C(C)C)CC1)OC2=O
InChIInChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)7-5-8-16-9-6-12-20(4,22)18(13-17)23-19(16)21/h7,9,13-14,18,22H,5-6,8,10-12H2,1-4H3/b15-7-,16-9-,17-13+/t18-,20-/m0/s1
InChIKeyYQPCUQLZJRRTCQ-HEXAYFKQSA-N
MW318.46 g/mol
LogP4.47
Rot. Bonds1

About (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one

(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one (PubChem CID 11034502) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one.

Molecular Properties

Compound Name(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
PubChem CID11034502
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
SMILESC/C1=C/CC/C2=C/CC[C@](C)(O)[C@H](/C=C(/C(C)C)CC1)OC2=O
InChIInChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)7-5-8-16-9-6-12-20(4,22)18(13-17)23-19(16)21/h7,9,13-14,18,22H,5-6,8,10-12H2,1-4H3/b15-7-,16-9-,17-13+/t18-,20-/m0/s1
InChIKeyYQPCUQLZJRRTCQ-HEXAYFKQSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(E)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylidene]tetrahydro-2-furanone
CID 11494919
5-[(E)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]tetrahydro-2-furanone
CID 11654084
7-alpha-Hydroxysarcophytolide
CID 10358529
(1R,2S,5E)-2-hydroxy-1,5-dimethyl-8-prop-1-en-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,11-dien-16-one
CID 44584117
(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56662800
Brassicolide
CID 21775543
14-Hydroxy-3-isopropyl-6,14-dimethyl-15-oxa-bicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
CID 5478979
5-[(Z)-3-(tert-butoxy)-3-oxo-1-propenyl]-5-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]tetrahydro-2-furanone
CID 44408602
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56679841
(5R)-3,5-diethyl-5-[(E,4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-one
CID 71451879
(5R)-3,5-diethyl-5-[(Z,4R)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-one
CID 71459060

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one?
The IUPAC name of (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one (CID 11034502) is (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one.
What is the SMILES notation for (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one?
The canonical SMILES for (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one is C/C1=C/CC/C2=C/CC[C@](C)(O)[C@H](/C=C(/C(C)C)CC1)OC2=O.
What is the InChIKey of (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one?
The InChIKey is YQPCUQLZJRRTCQ-HEXAYFKQSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)7-5-8-16-9-6-12-20(4,22)18(13-17)23-19(16)21/h7,9,13-14,18,22H,5-6,8,10-12H2,1-4H3/b15-7-,16-9-,17-13+/t18-,20-/m0/s1.
What are the key properties of (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one?
(1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one has a molecular weight of 318.46 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,10Z,14S)-14-hydroxy-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[8.4.2]hexadeca-2,6,10-trien-16-one is sourced from PubChem (CID 11034502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).