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

C21H30O4 — CID 11382413

IUPACmethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(CO)C=CC(C(C)C)=C1C(=O)OC
InChIInChI=1S/C21H30O4/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/h8-9,11,13-14,17-18,23H,4,6-7,10,12H2,1-3,5H3/t14-,17+,18-,21+/m1/s1
InChIKeyXLIHAHFVNCEBOQ-IZQPOCBFSA-N
MW346.47 g/mol
LogP3.47
Rot. Bonds7

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

methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 11382413) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
PubChem CID11382413
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C(C=O)[C@@H]1CC[C@@H](C)[C@H]1C[C@]1(CO)C=CC(C(C)C)=C1C(=O)OC
InChIInChI=1S/C21H30O4/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/h8-9,11,13-14,17-18,23H,4,6-7,10,12H2,1-3,5H3/t14-,17+,18-,21+/m1/s1
InChIKeyXLIHAHFVNCEBOQ-IZQPOCBFSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate with MolForge

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Related Compounds

(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
4-[(2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]-2-methylhepta-2,4-dienoxy]-4-oxobutanoic acid
CID 168285713
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
(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
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
2-[(1R,2E,3S)-2-[(E)-4-methoxy-4-oxobut-2-enylidene]-3-methyl-3-(3-methylidene-6-oxohexyl)cyclopentyl]propan-2-olate
CID 134858955
(5R)-5-methyl-5-[[2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
CID 166445812
(1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 100980008
6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 16681755
Trimethyl 5-hydroxy-3a-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[a]cyclooctene-1,6,7-tricarboxylate
CID 54715116

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate (CID 11382413) is methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]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-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is C=C(C=O)[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-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is XLIHAHFVNCEBOQ-IZQPOCBFSA-N. The full InChI is InChI=1S/C21H30O4/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/h8-9,11,13-14,17-18,23H,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-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate?
methyl (5S)-5-(hydroxymethyl)-5-[[(1R,2R,5R)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 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-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-ylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 11382413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).