(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

C38H50O2 — CID 124527996

IUPAC(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]2(CCCc1ccccc1)[C@@]1(CCCc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3/t29-,30-,35-,36+,37-,38+/m0/s1
InChIKeyKAWVUHXMUIOISQ-GYERKDMRSA-N
MW538.82 g/mol
LogP9.06
Rot. Bonds9

About (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 124527996) has the molecular formula C38H50O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
PubChem CID124527996
Molecular FormulaC38H50O2
Molecular Weight538.82 g/mol
Exact Mass538.38
IUPAC Name(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]2(CCCc1ccccc1)[C@@]1(CCCc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3/t29-,30-,35-,36+,37-,38+/m0/s1
InChIKeyKAWVUHXMUIOISQ-GYERKDMRSA-N
XLogP9.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 99649047
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
4,4-dimethyl-1-(3-phenylpropyl)cyclohexan-1-ol
CID 10490686
3-ethyl-1-(3-phenylpropyl)cyclopentan-1-amine
CID 64513874
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
CID 118947181
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1S,5R)-3,6,6-trimethyl-3-(3-phenylpropyl)bicyclo[3.1.0]hexane
CID 160840078

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (CID 124527996) is (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]2(CCCc1ccccc1)[C@@]1(CCCc2ccccc2)C(=O)[C@@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is KAWVUHXMUIOISQ-GYERKDMRSA-N. The full InChI is InChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3/t29-,30-,35-,36+,37-,38+/m0/s1.
What are the key properties of (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 538.82 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 124527996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).