(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C27H38O3 — CID 16732799

IUPAC(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)/C=C/C1=C(OC)[C@H]2C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C27H38O3/c1-17(2)10-12-20-16-27(15-14-19(5)6)24(28)21(13-11-18(3)4)23(30-9)22(25(27)29)26(20,7)8/h10-11,13-14,20,22H,3,12,15-16H2,1-2,4-9H3/b13-11+/t20-,22-,27+/m0/s1
InChIKeyXAAGEWIJLZZHLV-OQGIHXDQSA-N
MW410.60 g/mol
LogP6.53
Rot. Bonds7

About (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 16732799) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID16732799
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)/C=C/C1=C(OC)[C@H]2C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C27H38O3/c1-17(2)10-12-20-16-27(15-14-19(5)6)24(28)21(13-11-18(3)4)23(30-9)22(25(27)29)26(20,7)8/h10-11,13-14,20,22H,3,12,15-16H2,1-2,4-9H3/b13-11+/t20-,22-,27+/m0/s1
InChIKeyXAAGEWIJLZZHLV-OQGIHXDQSA-N
XLogP6.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762
(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16681574
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135029754
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 72734928
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 16732799) is (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=C(C)/C=C/C1=C(OC)[C@H]2C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C2(C)C)C1=O.
What is the InChIKey of (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is XAAGEWIJLZZHLV-OQGIHXDQSA-N. The full InChI is InChI=1S/C27H38O3/c1-17(2)10-12-20-16-27(15-14-19(5)6)24(28)21(13-11-18(3)4)23(30-9)22(25(27)29)26(20,7)8/h10-11,13-14,20,22H,3,12,15-16H2,1-2,4-9H3/b13-11+/t20-,22-,27+/m0/s1.
What are the key properties of (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 410.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 16732799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).