2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid

C31H38O6 — CID 144949280

IUPAC2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(=C)[C@@H]2CC(=O)[C@]3(CC[C@]4(OC)C5C(CC43)C(=C)CCC3C(=C)C(=O)O[C@@H]35)C2C1
InChIInChI=1S/C31H38O6/c1-15-6-8-19(17(3)28(33)34)12-23-21(15)14-25(32)30(23)10-11-31(36-5)24(30)13-22-16(2)7-9-20-18(4)29(35)37-27(20)26(22)31/h19-24,26-27H,1-4,6-14H2,5H3,(H,33,34)/t19?,20?,21-,22?,23?,24?,26?,27-,30+,31+/m0/s1
InChIKeyRZINTKSZIKRIEY-QASSWDDOSA-N
MW506.64 g/mol
LogP5.05
Rot. Bonds3

About 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid

2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid (PubChem CID 144949280) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid
PubChem CID144949280
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(=C)[C@@H]2CC(=O)[C@]3(CC[C@]4(OC)C5C(CC43)C(=C)CCC3C(=C)C(=O)O[C@@H]35)C2C1
InChIInChI=1S/C31H38O6/c1-15-6-8-19(17(3)28(33)34)12-23-21(15)14-25(32)30(23)10-11-31(36-5)24(30)13-22-16(2)7-9-20-18(4)29(35)37-27(20)26(22)31/h19-24,26-27H,1-4,6-14H2,5H3,(H,33,34)/t19?,20?,21-,22?,23?,24?,26?,27-,30+,31+/m0/s1
InChIKeyRZINTKSZIKRIEY-QASSWDDOSA-N
XLogP5.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-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-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid (CID 144949280) is 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(=C)[C@@H]2CC(=O)[C@]3(CC[C@]4(OC)C5C(CC43)C(=C)CCC3C(=C)C(=O)O[C@@H]35)C2C1.
What is the InChIKey of 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid?
The InChIKey is RZINTKSZIKRIEY-QASSWDDOSA-N. The full InChI is InChI=1S/C31H38O6/c1-15-6-8-19(17(3)28(33)34)12-23-21(15)14-25(32)30(23)10-11-31(36-5)24(30)13-22-16(2)7-9-20-18(4)29(35)37-27(20)26(22)31/h19-24,26-27H,1-4,6-14H2,5H3,(H,33,34)/t19?,20?,21-,22?,23?,24?,26?,27-,30+,31+/m0/s1.
What are the key properties of 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid?
2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,8'aR,13R,16R)-16-methoxy-5,8',9-trimethylidene-2',4-dioxospiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5'-yl]prop-2-enoic acid is sourced from PubChem (CID 144949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).