4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one

C21H34O3 — CID 123677066

IUPAC4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=CC1(C)CC(O)C2(C)C(C)CCC3(CCC(=O)C23)C(C)(C)C1O
InChIInChI=1S/C21H34O3/c1-7-19(5)12-15(23)20(6)13(2)8-10-21(18(3,4)17(19)24)11-9-14(22)16(20)21/h7,13,15-17,23-24H,1,8-12H2,2-6H3
InChIKeyKYNNAAJHVHKTPI-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.73
Rot. Bonds1

About 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one

4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 123677066) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID123677066
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=CC1(C)CC(O)C2(C)C(C)CCC3(CCC(=O)C23)C(C)(C)C1O
InChIInChI=1S/C21H34O3/c1-7-19(5)12-15(23)20(6)13(2)8-10-21(18(3,4)17(19)24)11-9-14(22)16(20)21/h7,13,15-17,23-24H,1,8-12H2,2-6H3
InChIKeyKYNNAAJHVHKTPI-UHFFFAOYSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.73
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 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one (CID 123677066) is 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one is C=CC1(C)CC(O)C2(C)C(C)CCC3(CCC(=O)C23)C(C)(C)C1O.
What is the InChIKey of 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is KYNNAAJHVHKTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-19(5)12-15(23)20(6)13(2)8-10-21(18(3,4)17(19)24)11-9-14(22)16(20)21/h7,13,15-17,23-24H,1,8-12H2,2-6H3.
What are the key properties of 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one?
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 334.50 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 123677066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).