13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol

C20H28O3 — CID 163104866

IUPAC13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
SMILESCC(C)C1=C2C3CC4OC(O)(C=C4CO)C3(C)CCC2(C)C=C1
InChIInChI=1S/C20H28O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10,12,15-16,21-22H,7-9,11H2,1-4H3
InChIKeyLHBPXCBNIOXEIB-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.34
Rot. Bonds2

About 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol

13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol (PubChem CID 163104866) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol.

Molecular Properties

Compound Name13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
PubChem CID163104866
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
SMILESCC(C)C1=C2C3CC4OC(O)(C=C4CO)C3(C)CCC2(C)C=C1
InChIInChI=1S/C20H28O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10,12,15-16,21-22H,7-9,11H2,1-4H3
InChIKeyLHBPXCBNIOXEIB-UHFFFAOYSA-N
XLogP3.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The IUPAC name of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol (CID 163104866) is 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol.
What is the SMILES notation for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The canonical SMILES for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol is CC(C)C1=C2C3CC4OC(O)(C=C4CO)C3(C)CCC2(C)C=C1.
What is the InChIKey of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
The InChIKey is LHBPXCBNIOXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10,12,15-16,21-22H,7-9,11H2,1-4H3.
What are the key properties of 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol?
13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol has a molecular weight of 316.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol is sourced from PubChem (CID 163104866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).