[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C27H44O5 — CID 118240895

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)C(C)C)[C@H]21
InChIInChI=1S/C27H44O5/c1-7-18(5)27(31)32-25-13-17(4)12-20-9-8-19(6)23(26(20)25)11-10-21(28)14-22(29)15-24(30)16(2)3/h8-9,12,16-19,21-23,25-26,28-29H,7,10-11,13-15H2,1-6H3/t17-,18-,19-,21+,22+,23-,25-,26-/m0/s1
InChIKeyQSVNWIRHLORSKF-LBNOXCGUSA-N
MW448.64 g/mol
LogP4.86
Rot. Bonds11

About [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 118240895) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID118240895
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)C(C)C)[C@H]21
InChIInChI=1S/C27H44O5/c1-7-18(5)27(31)32-25-13-17(4)12-20-9-8-19(6)23(26(20)25)11-10-21(28)14-22(29)15-24(30)16(2)3/h8-9,12,16-19,21-23,25-26,28-29H,7,10-11,13-15H2,1-6H3/t17-,18-,19-,21+,22+,23-,25-,26-/m0/s1
InChIKeyQSVNWIRHLORSKF-LBNOXCGUSA-N
XLogP4.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 118240895) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)C(C)C)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is QSVNWIRHLORSKF-LBNOXCGUSA-N. The full InChI is InChI=1S/C27H44O5/c1-7-18(5)27(31)32-25-13-17(4)12-20-9-8-19(6)23(26(20)25)11-10-21(28)14-22(29)15-24(30)16(2)3/h8-9,12,16-19,21-23,25-26,28-29H,7,10-11,13-15H2,1-6H3/t17-,18-,19-,21+,22+,23-,25-,26-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 448.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 118240895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).