7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one

C21H30O5 — CID 162945171

IUPAC7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
SMILESC=C1CC2OC2(C)C(C)(O)CCC2C(=CC=CC(C)(C)O)C(=O)OCC12
InChIInChI=1S/C21H30O5/c1-13-11-17-21(5,26-17)20(4,24)10-8-14-15(7-6-9-19(2,3)23)18(22)25-12-16(13)14/h6-7,9,14,16-17,23-24H,1,8,10-12H2,2-5H3
InChIKeyFRPVQKPYVQTWOY-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.68
Rot. Bonds2

About 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one

7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one (PubChem CID 162945171) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one.

Molecular Properties

Compound Name7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
PubChem CID162945171
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one
SMILESC=C1CC2OC2(C)C(C)(O)CCC2C(=CC=CC(C)(C)O)C(=O)OCC12
InChIInChI=1S/C21H30O5/c1-13-11-17-21(5,26-17)20(4,24)10-8-14-15(7-6-9-19(2,3)23)18(22)25-12-16(13)14/h6-7,9,14,16-17,23-24H,1,8,10-12H2,2-5H3
InChIKeyFRPVQKPYVQTWOY-UHFFFAOYSA-N
XLogP2.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one?
The IUPAC name of 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one (CID 162945171) is 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one.
What is the SMILES notation for 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one?
The canonical SMILES for 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one is C=C1CC2OC2(C)C(C)(O)CCC2C(=CC=CC(C)(C)O)C(=O)OCC12.
What is the InChIKey of 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one?
The InChIKey is FRPVQKPYVQTWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-13-11-17-21(5,26-17)20(4,24)10-8-14-15(7-6-9-19(2,3)23)18(22)25-12-16(13)14/h6-7,9,14,16-17,23-24H,1,8,10-12H2,2-5H3.
What are the key properties of 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one?
7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one has a molecular weight of 362.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-11-(4-hydroxy-4-methylpent-2-enylidene)-6,7-dimethyl-2-methylidene-5,13-dioxatricyclo[8.4.0.04,6]tetradecan-12-one is sourced from PubChem (CID 162945171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).