methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate

C21H34O4 — CID 134836523

IUPACmethyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate
SMILESC=C1CCC(O)C(C(=O)OC)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C21H34O4/c1-14-6-9-18(22)15(19(23)25-5)7-8-17-16(20(2,3)24)11-13-21(17,4)12-10-14/h8,15-16,18,22,24H,1,6-7,9-13H2,2-5H3/b17-8-/t15?,16-,18?,21-/m1/s1
InChIKeyNTDRZCMYGFXMCJ-LQYOFTBYSA-N
MW350.50 g/mol
LogP3.77
Rot. Bonds2

About methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate

methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate (PubChem CID 134836523) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate
PubChem CID134836523
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate
SMILESC=C1CCC(O)C(C(=O)OC)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C21H34O4/c1-14-6-9-18(22)15(19(23)25-5)7-8-17-16(20(2,3)24)11-13-21(17,4)12-10-14/h8,15-16,18,22,24H,1,6-7,9-13H2,2-5H3/b17-8-/t15?,16-,18?,21-/m1/s1
InChIKeyNTDRZCMYGFXMCJ-LQYOFTBYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate with MolForge

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Related Compounds

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CID 162974912
(2R)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
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Aikupikoxide A
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11-Epimisoprostol
CID 72941572

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate?
The IUPAC name of methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate (CID 134836523) is methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate.
What is the SMILES notation for methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate?
The canonical SMILES for methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate is C=C1CCC(O)C(C(=O)OC)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1.
What is the InChIKey of methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate?
The InChIKey is NTDRZCMYGFXMCJ-LQYOFTBYSA-N. The full InChI is InChI=1S/C21H34O4/c1-14-6-9-18(22)15(19(23)25-5)7-8-17-16(20(2,3)24)11-13-21(17,4)12-10-14/h8,15-16,18,22,24H,1,6-7,9-13H2,2-5H3/b17-8-/t15?,16-,18?,21-/m1/s1.
What are the key properties of methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate?
methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate is sourced from PubChem (CID 134836523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).