methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate

C21H30O4 — CID 102302376

IUPACmethyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)c2c(OC)cc(C)cc2[C@@H]2[C@@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-11(2)13-7-8-21(4)17(13)14-9-12(3)10-15(24-5)16(14)19(22)18(21)20(23)25-6/h9-11,13,17-19,22H,7-8H2,1-6H3/t13-,17+,18+,19-,21-/m1/s1
InChIKeyVQHFEKNQEWKYMO-BBOJSFCZSA-N
MW346.47 g/mol
LogP4.00
Rot. Bonds3

About methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate

methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate (PubChem CID 102302376) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate
PubChem CID102302376
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)c2c(OC)cc(C)cc2[C@@H]2[C@@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-11(2)13-7-8-21(4)17(13)14-9-12(3)10-15(24-5)16(14)19(22)18(21)20(23)25-6/h9-11,13,17-19,22H,7-8H2,1-6H3/t13-,17+,18+,19-,21-/m1/s1
InChIKeyVQHFEKNQEWKYMO-BBOJSFCZSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
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4-(3,4-dimethoxyphenyl)-1-(5,5-dimethyl-2-propan-2-ylcyclohexyl)butan-1-one
CID 147106799
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
ethyl (1S,2S,3S)-3-hydroxy-2-(3-methoxy-2,5-dimethylphenyl)cyclopentane-1-carboxylate
CID 132919109
[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
CID 135009207
(1R,3aR,9bR)-1-cyclopropyl-6-methoxy-3a,8-dimethyl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalen-4-ol
CID 102389934
(2-methoxy-4,6-dimethylphenyl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106982144
N-[[2-(2-methoxy-4,6-dimethylphenyl)cyclobutyl]methyl]propan-2-amine
CID 106681604
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
methyl 1-(2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylate
CID 116964011

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate?
The IUPAC name of methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate (CID 102302376) is methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate is COC(=O)[C@@H]1[C@H](O)c2c(OC)cc(C)cc2[C@@H]2[C@@H](C(C)C)CC[C@@]12C.
What is the InChIKey of methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate?
The InChIKey is VQHFEKNQEWKYMO-BBOJSFCZSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(2)13-7-8-21(4)17(13)14-9-12(3)10-15(24-5)16(14)19(22)18(21)20(23)25-6/h9-11,13,17-19,22H,7-8H2,1-6H3/t13-,17+,18+,19-,21-/m1/s1.
What are the key properties of methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate?
methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,4S,5S,9bR)-5-hydroxy-6-methoxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 102302376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).