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

C30H38O6 — CID 144949269

IUPAC2-[(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
SMILESC=C(C(=O)O)C1CCC(=C)C2CC3[C@](O)(CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1
InChIInChI=1S/C30H38O6/c1-15-5-8-20(18(4)28(34)35)12-24-21(15)13-25-29(9-10-30(24,25)36)23-11-19(17(3)27(32)33)7-6-16(2)22(23)14-26(29)31/h19-25,36H,1-14H2,(H,32,33)(H,34,35)/t19?,20?,21?,22?,23?,24?,25?,29-,30+/m1/s1
InChIKeyUFBIWDBCAHMPAP-DKULQDJTSA-N
MW494.63 g/mol
LogP4.95
Rot. Bonds4

About 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

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 (PubChem CID 144949269) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 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 Properties

Compound Name2-[(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
PubChem CID144949269
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name2-[(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
SMILESC=C(C(=O)O)C1CCC(=C)C2CC3[C@](O)(CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1
InChIInChI=1S/C30H38O6/c1-15-5-8-20(18(4)28(34)35)12-24-21(15)13-25-29(9-10-30(24,25)36)23-11-19(17(3)27(32)33)7-6-16(2)22(23)14-26(29)31/h19-25,36H,1-14H2,(H,32,33)(H,34,35)/t19?,20?,21?,22?,23?,24?,25?,29-,30+/m1/s1
InChIKeyUFBIWDBCAHMPAP-DKULQDJTSA-N
XLogP4.95
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(=O)O)C1CCC(=C)C2CC3[C@](O)(CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1.
What is the InChIKey of 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?
The InChIKey is UFBIWDBCAHMPAP-DKULQDJTSA-N. The full InChI is InChI=1S/C30H38O6/c1-15-5-8-20(18(4)28(34)35)12-24-21(15)13-25-29(9-10-30(24,25)36)23-11-19(17(3)27(32)33)7-6-16(2)22(23)14-26(29)31/h19-25,36H,1-14H2,(H,32,33)(H,34,35)/t19?,20?,21?,22?,23?,24?,25?,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.63 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144949269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).