(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione

C35H54O4 — CID 71684465

IUPAC(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)C(O)C1(C(=O)C(C)C)C2=O
InChIInChI=1S/C35H54O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28,31,38H,12,16-17,19-21H2,1-11H3/t27-,28?,31?,33+,34?,35?/m0/s1
InChIKeyUXTBEPFFQNFUAL-QOKDJUNZSA-N
MW538.81 g/mol
LogP8.15
Rot. Bonds11

About (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione

(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione (PubChem CID 71684465) has the molecular formula C35H54O4 and a molecular weight of 538.81 g/mol. Its IUPAC name is (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione.

Molecular Properties

Compound Name(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
PubChem CID71684465
Molecular FormulaC35H54O4
Molecular Weight538.81 g/mol
Exact Mass538.40
IUPAC Name(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)C(O)C1(C(=O)C(C)C)C2=O
InChIInChI=1S/C35H54O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28,31,38H,12,16-17,19-21H2,1-11H3/t27-,28?,31?,33+,34?,35?/m0/s1
InChIKeyUXTBEPFFQNFUAL-QOKDJUNZSA-N
XLogP8.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The IUPAC name of (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione (CID 71684465) is (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione.
What is the SMILES notation for (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The canonical SMILES for (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)C(O)C1(C(=O)C(C)C)C2=O.
What is the InChIKey of (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The InChIKey is UXTBEPFFQNFUAL-QOKDJUNZSA-N. The full InChI is InChI=1S/C35H54O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28,31,38H,12,16-17,19-21H2,1-11H3/t27-,28?,31?,33+,34?,35?/m0/s1.
What are the key properties of (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione has a molecular weight of 538.81 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione is sourced from PubChem (CID 71684465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).