(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one

C19H30O2 — CID 134889058

IUPAC(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O
InChIInChI=1S/C19H30O2/c1-17(2)14-11-16(17)19(4,12-15(14)21)10-9-18(3)7-5-13(20)6-8-18/h5,7,14-16,21H,6,8-12H2,1-4H3/t14-,15+,16-,18-,19+/m1/s1
InChIKeyCIPBXWWCVWJUGE-DARIXABFSA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds3

About (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one

(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one (PubChem CID 134889058) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
PubChem CID134889058
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O
InChIInChI=1S/C19H30O2/c1-17(2)14-11-16(17)19(4,12-15(14)21)10-9-18(3)7-5-13(20)6-8-18/h5,7,14-16,21H,6,8-12H2,1-4H3/t14-,15+,16-,18-,19+/m1/s1
InChIKeyCIPBXWWCVWJUGE-DARIXABFSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one (CID 134889058) is (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one is CC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O.
What is the InChIKey of (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is CIPBXWWCVWJUGE-DARIXABFSA-N. The full InChI is InChI=1S/C19H30O2/c1-17(2)14-11-16(17)19(4,12-15(14)21)10-9-18(3)7-5-13(20)6-8-18/h5,7,14-16,21H,6,8-12H2,1-4H3/t14-,15+,16-,18-,19+/m1/s1.
What are the key properties of (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 290.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134889058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).