(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione

C31H46O6 — CID 162928854

IUPAC(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O
InChIInChI=1S/C31H46O6/c1-18(2)9-13-30(14-10-19(3)4)25(33)24(23(32)15-20(5)6)26(34)31(27(30)35)16-22-21(29(8,37)17-31)11-12-28(22,7)36/h9-10,20-22,34,36-37H,11-17H2,1-8H3/t21-,22+,28-,29-,31+/m0/s1
InChIKeyMERSEXSZNNHAJK-UWXFRRLOSA-N
MW514.70 g/mol
LogP5.57
Rot. Bonds7

About (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione

(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione (PubChem CID 162928854) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione.

Molecular Properties

Compound Name(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
PubChem CID162928854
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O
InChIInChI=1S/C31H46O6/c1-18(2)9-13-30(14-10-19(3)4)25(33)24(23(32)15-20(5)6)26(34)31(27(30)35)16-22-21(29(8,37)17-31)11-12-28(22,7)36/h9-10,20-22,34,36-37H,11-17H2,1-8H3/t21-,22+,28-,29-,31+/m0/s1
InChIKeyMERSEXSZNNHAJK-UWXFRRLOSA-N
XLogP5.57
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione?
The IUPAC name of (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione (CID 162928854) is (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione.
What is the SMILES notation for (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione?
The canonical SMILES for (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione is CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O.
What is the InChIKey of (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione?
The InChIKey is MERSEXSZNNHAJK-UWXFRRLOSA-N. The full InChI is InChI=1S/C31H46O6/c1-18(2)9-13-30(14-10-19(3)4)25(33)24(23(32)15-20(5)6)26(34)31(27(30)35)16-22-21(29(8,37)17-31)11-12-28(22,7)36/h9-10,20-22,34,36-37H,11-17H2,1-8H3/t21-,22+,28-,29-,31+/m0/s1.
What are the key properties of (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione?
(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione has a molecular weight of 514.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione is sourced from PubChem (CID 162928854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).