(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione

C20H28O3 — CID 10543458

IUPAC(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione
SMILESCC1=C[C@@H]2OC(=O)C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]23C1
InChIInChI=1S/C20H28O3/c1-12-9-16-20(11-12)8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)10-17(22)23-16/h9,13-14,16H,5-8,10-11H2,1-4H3/t13-,14+,16+,19-,20+/m1/s1
InChIKeyHORXECAIWALMQC-FCDLBOHZSA-N
MW316.44 g/mol
LogP4.06
Rot. Bonds

About (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione

(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione (PubChem CID 10543458) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione.

Molecular Properties

Compound Name(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione
PubChem CID10543458
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione
SMILESCC1=C[C@@H]2OC(=O)C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]23C1
InChIInChI=1S/C20H28O3/c1-12-9-16-20(11-12)8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)10-17(22)23-16/h9,13-14,16H,5-8,10-11H2,1-4H3/t13-,14+,16+,19-,20+/m1/s1
InChIKeyHORXECAIWALMQC-FCDLBOHZSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione?
The IUPAC name of (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione (CID 10543458) is (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione.
What is the SMILES notation for (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione?
The canonical SMILES for (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione is CC1=C[C@@H]2OC(=O)C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]23C1.
What is the InChIKey of (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione?
The InChIKey is HORXECAIWALMQC-FCDLBOHZSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-9-16-20(11-12)8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)10-17(22)23-16/h9,13-14,16H,5-8,10-11H2,1-4H3/t13-,14+,16+,19-,20+/m1/s1.
What are the key properties of (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione?
(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione has a molecular weight of 316.44 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione is sourced from PubChem (CID 10543458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).