(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one

C16H24O3 — CID 162982824

IUPAC(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
SMILESCC(C)[C@@]12CC[C@@H](C)[C@@H]3CCC(=C[C@@H]31)COC(=O)O2
InChIInChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1
InChIKeyQYBYAPRLUIGWLI-DSRCVFDASA-N
MW264.36 g/mol
LogP3.93
Rot. Bonds1

About (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one

(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one (PubChem CID 162982824) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one.

Molecular Properties

Compound Name(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
PubChem CID162982824
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
SMILESCC(C)[C@@]12CC[C@@H](C)[C@@H]3CCC(=C[C@@H]31)COC(=O)O2
InChIInChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1
InChIKeyQYBYAPRLUIGWLI-DSRCVFDASA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
CID 134854617
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate
CID 173134316
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-2-enyl carbonate
CID 173134590
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-2-ynyl carbonate
CID 173134830
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 174785733
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 11000513
methyl [(1S,2R,5S)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11054218
[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359435
[(1R,2S,5R)-1-[(E)-3,3-dimethylbut-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 15359436
5-Methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982823

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one?
The IUPAC name of (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one (CID 162982824) is (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one.
What is the SMILES notation for (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one?
The canonical SMILES for (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one is CC(C)[C@@]12CC[C@@H](C)[C@@H]3CCC(=C[C@@H]31)COC(=O)O2.
What is the InChIKey of (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one?
The InChIKey is QYBYAPRLUIGWLI-DSRCVFDASA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1.
What are the key properties of (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one?
(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one has a molecular weight of 264.36 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one is sourced from PubChem (CID 162982824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).