(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol

C20H30O3 — CID 91369568

IUPAC(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(CO)[C@@]5(O)C=C[C@]4(CO5)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-9-18-6-5-15-17(2,11-21)20(22)8-7-19(15,12-23-20)16(18)4-3-14(13)10-18/h7-8,13-16,21-22H,3-6,9-12H2,1-2H3/t13-,14-,15+,16+,17?,18+,19-,20-/m1/s1
InChIKeyJCRUNRYZZTUEIL-BZVYIWBQSA-N
MW318.46 g/mol
LogP3.11
Rot. Bonds1

About (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol

(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol (PubChem CID 91369568) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
PubChem CID91369568
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(CO)[C@@]5(O)C=C[C@]4(CO5)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-9-18-6-5-15-17(2,11-21)20(22)8-7-19(15,12-23-20)16(18)4-3-14(13)10-18/h7-8,13-16,21-22H,3-6,9-12H2,1-2H3/t13-,14-,15+,16+,17?,18+,19-,20-/m1/s1
InChIKeyJCRUNRYZZTUEIL-BZVYIWBQSA-N
XLogP3.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol?
The IUPAC name of (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol (CID 91369568) is (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol.
What is the SMILES notation for (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol?
The canonical SMILES for (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol is C[C@@H]1C[C@]23CC[C@H]4C(C)(CO)[C@@]5(O)C=C[C@]4(CO5)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol?
The InChIKey is JCRUNRYZZTUEIL-BZVYIWBQSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-9-18-6-5-15-17(2,11-21)20(22)8-7-19(15,12-23-20)16(18)4-3-14(13)10-18/h7-8,13-16,21-22H,3-6,9-12H2,1-2H3/t13-,14-,15+,16+,17?,18+,19-,20-/m1/s1.
What are the key properties of (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol?
(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol has a molecular weight of 318.46 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol is sourced from PubChem (CID 91369568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).