methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate

C21H32O4 — CID 101241270

IUPACmethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C(CO)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(CO)C=CC(C(C)C)=C1C(=O)OC
InChIInChI=1S/C21H32O4/c1-13(2)16-8-9-21(12-23,19(16)20(24)25-5)10-18-14(3)6-7-17(18)15(4)11-22/h8-9,13-14,17-18,22-23H,4,6-7,10-12H2,1-3,5H3/t14-,17+,18-,21+/m1/s1
InChIKeyYKUUGZXWLRDMLN-IZQPOCBFSA-N
MW348.48 g/mol
LogP3.26
Rot. Bonds7

About methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate

methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 101241270) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
PubChem CID101241270
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C(CO)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(CO)C=CC(C(C)C)=C1C(=O)OC
InChIInChI=1S/C21H32O4/c1-13(2)16-8-9-21(12-23,19(16)20(24)25-5)10-18-14(3)6-7-17(18)15(4)11-22/h8-9,13-14,17-18,22-23H,4,6-7,10-12H2,1-3,5H3/t14-,17+,18-,21+/m1/s1
InChIKeyYKUUGZXWLRDMLN-IZQPOCBFSA-N
XLogP3.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-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

Pentalenolactone E
CID 11054473
(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
(4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
CID 45782833
Talarodride
CID 145721307
(1R,4R,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
CID 145959838
15-Deoxypulic acid
CID 38362192
(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 38362201
(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
CID 10982617
(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
CID 166445978
(E,6S)-6-[(1R,3R,6R,7S,10Z)-10-(hydroxymethyl)-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-10,13-dienyl]-2-methylhept-2-enoic acid
CID 177641352
trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
CID 54679370
methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate
CID 102456012

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (CID 101241270) is methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is C=C(CO)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(CO)C=CC(C(C)C)=C1C(=O)OC.
What is the InChIKey of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is YKUUGZXWLRDMLN-IZQPOCBFSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)16-8-9-21(12-23,19(16)20(24)25-5)10-18-14(3)6-7-17(18)15(4)11-22/h8-9,13-14,17-18,22-23H,4,6-7,10-12H2,1-3,5H3/t14-,17+,18-,21+/m1/s1.
What are the key properties of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 101241270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).