10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O3 — CID 72781218

IUPAC10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)C(O)CCC1(C)CCC2(C)OC2CCC(C)(O)C2CC21
InChIInChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3
InChIKeyDTEVOGHFLLMVSL-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.83
Rot. Bonds4

About 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 72781218) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID72781218
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)C(O)CCC1(C)CCC2(C)OC2CCC(C)(O)C2CC21
InChIInChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3
InChIKeyDTEVOGHFLLMVSL-UHFFFAOYSA-N
XLogP3.83
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 72781218) is 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is C=C(C)C(O)CCC1(C)CCC2(C)OC2CCC(C)(O)C2CC21.
What is the InChIKey of 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is DTEVOGHFLLMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3.
What are the key properties of 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 322.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 72781218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).