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

C31H40O5 — CID 144949289

IUPAC2-[(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(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1
InChIInChI=1S/C31H40O5/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)/t20?,21-,22?,23?,24?,25?,26?,27?,31?/m1/s1
InChIKeyUUGDAWFVRJOHAV-NXXSVWHESA-N
MW492.66 g/mol
LogP5.92
Rot. Bonds4

About 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

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 144949289) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 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 Name2-[(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 CID144949289
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name2-[(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(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1
InChIInChI=1S/C31H40O5/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)/t20?,21-,22?,23?,24?,25?,26?,27?,31?/m1/s1
InChIKeyUUGDAWFVRJOHAV-NXXSVWHESA-N
XLogP5.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.92
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 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(=O)O)C1CCC(=C)C2CC3C(CCC34C(=O)CC3C(=C)CC[C@@H](C(=C)C(=O)OC)CC34)C2C1.
What is the InChIKey of 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 UUGDAWFVRJOHAV-NXXSVWHESA-N. The full InChI is InChI=1S/C31H40O5/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)/t20?,21-,22?,23?,24?,25?,26?,27?,31?/m1/s1.
What are the key properties of 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?
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 492.66 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 144949289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).