(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate

C31H36O4 — CID 170674318

IUPAC(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
SMILESCC(C)C12CCC(C)(CC1)C1C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12
InChIInChI=1S/C31H36O4/c1-19(2)31-16-14-30(3,15-17-31)24-22-18-23(25(24)31)27(35-29(33)21-12-8-5-9-13-21)26(22)34-28(32)20-10-6-4-7-11-20/h4-13,19,22-27H,14-18H2,1-3H3
InChIKeyBATCBAZWHVWDEZ-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.56
Rot. Bonds5

About (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate

(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate (PubChem CID 170674318) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
PubChem CID170674318
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
SMILESCC(C)C12CCC(C)(CC1)C1C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12
InChIInChI=1S/C31H36O4/c1-19(2)31-16-14-30(3,15-17-31)24-22-18-23(25(24)31)27(35-29(33)21-12-8-5-9-13-21)26(22)34-28(32)20-10-6-4-7-11-20/h4-13,19,22-27H,14-18H2,1-3H3
InChIKeyBATCBAZWHVWDEZ-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939251
(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939221
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
CID 170939262
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
CID 170939227
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate?
The IUPAC name of (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate (CID 170674318) is (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate.
What is the SMILES notation for (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate?
The canonical SMILES for (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate is CC(C)C12CCC(C)(CC1)C1C3CC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C12.
What is the InChIKey of (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate?
The InChIKey is BATCBAZWHVWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-19(2)31-16-14-30(3,15-17-31)24-22-18-23(25(24)31)27(35-29(33)21-12-8-5-9-13-21)26(22)34-28(32)20-10-6-4-7-11-20/h4-13,19,22-27H,14-18H2,1-3H3.
What are the key properties of (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate?
(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate has a molecular weight of 472.63 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate is sourced from PubChem (CID 170674318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).