3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol

C20H34O4 — CID 85417177

IUPAC3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol
SMILESCC1=CCC(C(C)C)C2C1C1CC(C)(O)C(O)CCC(C)(O)C2O1
InChIInChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3
InChIKeyDTXAQQMHPCOLBL-UHFFFAOYSA-N
MW338.49 g/mol
LogP2.66
Rot. Bonds1

About 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol

3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol (PubChem CID 85417177) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol.

Molecular Properties

Compound Name3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol
PubChem CID85417177
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol
SMILESCC1=CCC(C(C)C)C2C1C1CC(C)(O)C(O)CCC(C)(O)C2O1
InChIInChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3
InChIKeyDTXAQQMHPCOLBL-UHFFFAOYSA-N
XLogP2.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol?
The IUPAC name of 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol (CID 85417177) is 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol.
What is the SMILES notation for 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol?
The canonical SMILES for 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol is CC1=CCC(C(C)C)C2C1C1CC(C)(O)C(O)CCC(C)(O)C2O1.
What is the InChIKey of 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol?
The InChIKey is DTXAQQMHPCOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3.
What are the key properties of 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol?
3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol has a molecular weight of 338.49 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12,13-triol is sourced from PubChem (CID 85417177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).