(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one

C15H22O — CID 15475315

IUPAC(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one
SMILESCC1=C2/C=C(/C)[C@@H](C)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H22O/c1-9-5-6-10(2)13-8-15(16)12(4)14(13)7-11(9)3/h7,9-10,13H,5-6,8H2,1-4H3/b11-7-/t9-,10-,13+/m0/s1
InChIKeyCQXXASZOSSOFRW-ZRAGYQRKSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds

About (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one

(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one (PubChem CID 15475315) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one.

Molecular Properties

Compound Name(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one
PubChem CID15475315
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one
SMILESCC1=C2/C=C(/C)[C@@H](C)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H22O/c1-9-5-6-10(2)13-8-15(16)12(4)14(13)7-11(9)3/h7,9-10,13H,5-6,8H2,1-4H3/b11-7-/t9-,10-,13+/m0/s1
InChIKeyCQXXASZOSSOFRW-ZRAGYQRKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one?
The IUPAC name of (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one (CID 15475315) is (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one.
What is the SMILES notation for (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one?
The canonical SMILES for (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one is CC1=C2/C=C(/C)[C@@H](C)CC[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one?
The InChIKey is CQXXASZOSSOFRW-ZRAGYQRKSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-10(2)13-8-15(16)12(4)14(13)7-11(9)3/h7,9-10,13H,5-6,8H2,1-4H3/b11-7-/t9-,10-,13+/m0/s1.
What are the key properties of (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one?
(4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6S,9S,9aR)-3,5,6,9-tetramethyl-1,6,7,8,9,9a-hexahydrocyclopenta[8]annulen-2-one is sourced from PubChem (CID 15475315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).