(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

C20H30O3 — CID 163022424

IUPAC(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1CCC2O[C@@]2(C)CC[C@@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12
InChIInChI=1S/C20H30O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h6,15-18H,3,5,7-12H2,1-2,4H3/t15-,16+,17+,18?,20+/m1/s1
InChIKeyAXWUMLHVVOTAIO-PBPFGFGSSA-N
MW318.46 g/mol
LogP4.43
Rot. Bonds3

About (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (PubChem CID 163022424) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
PubChem CID163022424
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1CCC2O[C@@]2(C)CC[C@@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12
InChIInChI=1S/C20H30O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h6,15-18H,3,5,7-12H2,1-2,4H3/t15-,16+,17+,18?,20+/m1/s1
InChIKeyAXWUMLHVVOTAIO-PBPFGFGSSA-N
XLogP4.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The IUPAC name of (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (CID 163022424) is (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.
What is the SMILES notation for (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The canonical SMILES for (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is C=C1CCC2O[C@@]2(C)CC[C@@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12.
What is the InChIKey of (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The InChIKey is AXWUMLHVVOTAIO-PBPFGFGSSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h6,15-18H,3,5,7-12H2,1-2,4H3/t15-,16+,17+,18?,20+/m1/s1.
What are the key properties of (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one has a molecular weight of 318.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is sourced from PubChem (CID 163022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).