(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol

C20H32O3 — CID 53495637

IUPAC(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol
SMILESCC1=C/C/C=C(\CO)CC[C@H](O)[C@]2(C)CC[C@](C(C)C)(/C=C/1)O2
InChIInChI=1S/C20H32O3/c1-15(2)20-11-10-16(3)6-5-7-17(14-21)8-9-18(22)19(4,23-20)12-13-20/h6-7,10-11,15,18,21-22H,5,8-9,12-14H2,1-4H3/b11-10+,16-6-,17-7-/t18-,19-,20-/m0/s1
InChIKeySBGIYBFICMPTKN-NFGRDMJDSA-N
MW320.47 g/mol
LogP3.92
Rot. Bonds2

About (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol

(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol (PubChem CID 53495637) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol.

Molecular Properties

Compound Name(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol
PubChem CID53495637
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol
SMILESCC1=C/C/C=C(\CO)CC[C@H](O)[C@]2(C)CC[C@](C(C)C)(/C=C/1)O2
InChIInChI=1S/C20H32O3/c1-15(2)20-11-10-16(3)6-5-7-17(14-21)8-9-18(22)19(4,23-20)12-13-20/h6-7,10-11,15,18,21-22H,5,8-9,12-14H2,1-4H3/b11-10+,16-6-,17-7-/t18-,19-,20-/m0/s1
InChIKeySBGIYBFICMPTKN-NFGRDMJDSA-N
XLogP3.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol?
The IUPAC name of (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol (CID 53495637) is (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol.
What is the SMILES notation for (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol?
The canonical SMILES for (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol is CC1=C/C/C=C(\CO)CC[C@H](O)[C@]2(C)CC[C@](C(C)C)(/C=C/1)O2.
What is the InChIKey of (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol?
The InChIKey is SBGIYBFICMPTKN-NFGRDMJDSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)20-11-10-16(3)6-5-7-17(14-21)8-9-18(22)19(4,23-20)12-13-20/h6-7,10-11,15,18,21-22H,5,8-9,12-14H2,1-4H3/b11-10+,16-6-,17-7-/t18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol?
(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol has a molecular weight of 320.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol is sourced from PubChem (CID 53495637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).