(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol

C20H34O3 — CID 163112532

IUPAC(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
SMILESC/C1=C\CC[C@@](C)(O)/C=C/[C@](O)(C(C)C)CC[C@@]2(C)O[C@@H]2CC1
InChIInChI=1S/C20H34O3/c1-15(2)20(22)13-11-18(4,21)10-6-7-16(3)8-9-17-19(5,23-17)12-14-20/h7,11,13,15,17,21-22H,6,8-10,12,14H2,1-5H3/b13-11+,16-7+/t17-,18-,19-,20-/m1/s1
InChIKeyQBPXMGYIPZAOPC-RBAKWWIUSA-N
MW322.49 g/mol
LogP4.14
Rot. Bonds1

About (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol

(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol (PubChem CID 163112532) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol.

Molecular Properties

Compound Name(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
PubChem CID163112532
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
SMILESC/C1=C\CC[C@@](C)(O)/C=C/[C@](O)(C(C)C)CC[C@@]2(C)O[C@@H]2CC1
InChIInChI=1S/C20H34O3/c1-15(2)20(22)13-11-18(4,21)10-6-7-16(3)8-9-17-19(5,23-17)12-14-20/h7,11,13,15,17,21-22H,6,8-10,12,14H2,1-5H3/b13-11+,16-7+/t17-,18-,19-,20-/m1/s1
InChIKeyQBPXMGYIPZAOPC-RBAKWWIUSA-N
XLogP4.14
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol with MolForge

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Related Compounds

(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 163011596
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 163472628
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol?
The IUPAC name of (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol (CID 163112532) is (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol.
What is the SMILES notation for (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol?
The canonical SMILES for (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol is C/C1=C\CC[C@@](C)(O)/C=C/[C@](O)(C(C)C)CC[C@@]2(C)O[C@@H]2CC1.
What is the InChIKey of (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol?
The InChIKey is QBPXMGYIPZAOPC-RBAKWWIUSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)20(22)13-11-18(4,21)10-6-7-16(3)8-9-17-19(5,23-17)12-14-20/h7,11,13,15,17,21-22H,6,8-10,12,14H2,1-5H3/b13-11+,16-7+/t17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol?
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol has a molecular weight of 322.49 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol is sourced from PubChem (CID 163112532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).