(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one

C29H40O4 — CID 124767836

IUPAC(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H](C(c1ccccc1)[C@@H]1C(=O)[C@@]3(C)CC[C@@H]([C@@H]1O)C3(C)C)[C@H]2O
InChIInChI=1S/C29H40O4/c1-26(2)17-12-14-28(26,5)24(32)20(22(17)30)19(16-10-8-7-9-11-16)21-23(31)18-13-15-29(6,25(21)33)27(18,3)4/h7-11,17-23,30-31H,12-15H2,1-6H3/t17-,18-,19?,20-,21+,22-,23-,28+,29+/m0/s1
InChIKeyGKGQAVSTAZKWHH-XJOXUNHLSA-N
MW452.64 g/mol
LogP4.77
Rot. Bonds3

About (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one

(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one (PubChem CID 124767836) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
PubChem CID124767836
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H](C(c1ccccc1)[C@@H]1C(=O)[C@@]3(C)CC[C@@H]([C@@H]1O)C3(C)C)[C@H]2O
InChIInChI=1S/C29H40O4/c1-26(2)17-12-14-28(26,5)24(32)20(22(17)30)19(16-10-8-7-9-11-16)21-23(31)18-13-15-29(6,25(21)33)27(18,3)4/h7-11,17-23,30-31H,12-15H2,1-6H3/t17-,18-,19?,20-,21+,22-,23-,28+,29+/m0/s1
InChIKeyGKGQAVSTAZKWHH-XJOXUNHLSA-N
XLogP4.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one (CID 124767836) is (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H](C(c1ccccc1)[C@@H]1C(=O)[C@@]3(C)CC[C@@H]([C@@H]1O)C3(C)C)[C@H]2O.
What is the InChIKey of (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one?
The InChIKey is GKGQAVSTAZKWHH-XJOXUNHLSA-N. The full InChI is InChI=1S/C29H40O4/c1-26(2)17-12-14-28(26,5)24(32)20(22(17)30)19(16-10-8-7-9-11-16)21-23(31)18-13-15-29(6,25(21)33)27(18,3)4/h7-11,17-23,30-31H,12-15H2,1-6H3/t17-,18-,19?,20-,21+,22-,23-,28+,29+/m0/s1.
What are the key properties of (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one?
(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one has a molecular weight of 452.64 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 124767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).