(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

C20H34O3 — CID 163108720

IUPAC(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
SMILESC/C1=C\CC[C@](C)(O)/C=C/[C@@]2(C(C)C)CC[C@](C)(O)[C@H](CC1)O2
InChIInChI=1S/C20H34O3/c1-15(2)20-13-11-18(4,21)10-6-7-16(3)8-9-17(23-20)19(5,22)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-/m0/s1
InChIKeyFREKLLVVPOOTDL-YOXVTXONSA-N
MW322.49 g/mol
LogP4.14
Rot. Bonds1

About (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

(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 (PubChem CID 163108720) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163108720
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(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
SMILESC/C1=C\CC[C@](C)(O)/C=C/[C@@]2(C(C)C)CC[C@](C)(O)[C@H](CC1)O2
InChIInChI=1S/C20H34O3/c1-15(2)20-13-11-18(4,21)10-6-7-16(3)8-9-17(23-20)19(5,22)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-/m0/s1
InChIKeyFREKLLVVPOOTDL-YOXVTXONSA-N
XLogP4.14
TPSA49.69 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'}

Analyze (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 with MolForge

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Related Compounds

1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(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
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867889
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(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
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
(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\CC[C@](C)(O)/C=C/[C@@]2(C(C)C)CC[C@](C)(O)[C@H](CC1)O2.
What is the InChIKey of (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?
The InChIKey is FREKLLVVPOOTDL-YOXVTXONSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)20-13-11-18(4,21)10-6-7-16(3)8-9-17(23-20)19(5,22)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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163108720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).