(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol

C20H34O3 — CID 163086227

IUPAC(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C/C=C\[C@@]2(C)CC[C@H](O)[C@](C)(CC1)O2
InChIInChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,22)10-6-11-19(4)13-9-17(21)20(5,23-19)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6-,12-7+/t16-,17-,18+,19-,20-/m0/s1
InChIKeyNCJHATPLORRZDC-DDWSPJHCSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds1

About (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol

(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol (PubChem CID 163086227) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol.

Molecular Properties

Compound Name(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol
PubChem CID163086227
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol
SMILESCC(C)[C@H]1/C=C/[C@](C)(O)C/C=C\[C@@]2(C)CC[C@H](O)[C@](C)(CC1)O2
InChIInChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,22)10-6-11-19(4)13-9-17(21)20(5,23-19)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6-,12-7+/t16-,17-,18+,19-,20-/m0/s1
InChIKeyNCJHATPLORRZDC-DDWSPJHCSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol?
The IUPAC name of (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol (CID 163086227) is (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol.
What is the SMILES notation for (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol?
The canonical SMILES for (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol is CC(C)[C@H]1/C=C/[C@](C)(O)C/C=C\[C@@]2(C)CC[C@H](O)[C@](C)(CC1)O2.
What is the InChIKey of (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol?
The InChIKey is NCJHATPLORRZDC-DDWSPJHCSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,22)10-6-11-19(4)13-9-17(21)20(5,23-19)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6-,12-7+/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol?
(1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol is sourced from PubChem (CID 163086227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).