methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid

C32H44O5 — CID 144949288

IUPACmethane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
SMILESC.C=C(C(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1
InChIInChI=1S/C31H40O5.CH4/c1-16-6-8-20(18(3)29(33)34)12-25-22-10-11-31(27(22)14-23(16)25)26-13-21(19(4)30(35)36-5)9-7-17(2)24(26)15-28(31)32;/h20-27H,1-4,6-15H2,5H3,(H,33,34);1H4/t20?,21-,22?,23?,24?,25?,26?,27?,31?;/m1./s1
InChIKeySYJXSIHMDSRGOK-LTLGMJPESA-N
MW508.70 g/mol
LogP6.56
Rot. Bonds4

About methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid

methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid (PubChem CID 144949288) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Namemethane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
PubChem CID144949288
Molecular FormulaC32H44O5
Molecular Weight508.70 g/mol
Exact Mass508.32
IUPAC Namemethane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
SMILESC.C=C(C(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1
InChIInChI=1S/C31H40O5.CH4/c1-16-6-8-20(18(3)29(33)34)12-25-22-10-11-31(27(22)14-23(16)25)26-13-21(19(4)30(35)36-5)9-7-17(2)24(26)15-28(31)32;/h20-27H,1-4,6-15H2,5H3,(H,33,34);1H4/t20?,21-,22?,23?,24?,25?,26?,27?,31?;/m1./s1
InChIKeySYJXSIHMDSRGOK-LTLGMJPESA-N
XLogP6.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

Methyl 2-(3a,8a-dimethyl-4-oxodecahydroazulen-6-yl)acrylate
CID 139081723
2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;propan-2-ol
CID 144949250
2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;acetylene
CID 144949255
2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol
CID 144949261
2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid
CID 144949268
2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
CID 144949251
2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
CID 144949256
2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
CID 144949269
2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
CID 144949289

Frequently Asked Questions

What is the IUPAC name of methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The IUPAC name of methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid (CID 144949288) is methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid.
What is the SMILES notation for methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The canonical SMILES for methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid is C.C=C(C(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1.
What is the InChIKey of methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The InChIKey is SYJXSIHMDSRGOK-LTLGMJPESA-N. The full InChI is InChI=1S/C31H40O5.CH4/c1-16-6-8-20(18(3)29(33)34)12-25-22-10-11-31(27(22)14-23(16)25)26-13-21(19(4)30(35)36-5)9-7-17(2)24(26)15-28(31)32;/h20-27H,1-4,6-15H2,5H3,(H,33,34);1H4/t20?,21-,22?,23?,24?,25?,26?,27?,31?;/m1./s1.
What are the key properties of methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid has a molecular weight of 508.70 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid is sourced from PubChem (CID 144949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).