(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione

C20H24O3 — CID 163036462

IUPAC(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione
SMILESCc1ccc2c3c1CC(=O)O[C@H]3C[C@@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H24O3/c1-11-5-6-13-18-12(11)9-17(22)23-14(18)10-15-19(2,3)16(21)7-8-20(13,15)4/h5-6,14-15H,7-10H2,1-4H3/t14-,15+,20+/m0/s1
InChIKeyOAUYWWVMZLOVNK-BXTJHSDWSA-N
MW312.41 g/mol
LogP3.80
Rot. Bonds

About (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione

(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione (PubChem CID 163036462) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione.

Molecular Properties

Compound Name(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione
PubChem CID163036462
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione
SMILESCc1ccc2c3c1CC(=O)O[C@H]3C[C@@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H24O3/c1-11-5-6-13-18-12(11)9-17(22)23-14(18)10-15-19(2,3)16(21)7-8-20(13,15)4/h5-6,14-15H,7-10H2,1-4H3/t14-,15+,20+/m0/s1
InChIKeyOAUYWWVMZLOVNK-BXTJHSDWSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione?
The IUPAC name of (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione (CID 163036462) is (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione.
What is the SMILES notation for (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione?
The canonical SMILES for (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione is Cc1ccc2c3c1CC(=O)O[C@H]3C[C@@H]1C(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione?
The InChIKey is OAUYWWVMZLOVNK-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H24O3/c1-11-5-6-13-18-12(11)9-17(22)23-14(18)10-15-19(2,3)16(21)7-8-20(13,15)4/h5-6,14-15H,7-10H2,1-4H3/t14-,15+,20+/m0/s1.
What are the key properties of (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione?
(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione has a molecular weight of 312.41 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione is sourced from PubChem (CID 163036462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).