methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate

C32H48O6 — CID 127050567

IUPACmethyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate
SMILESCCCCC(C(=O)OC)[C@@]12C(=O)C(C(=O)CCC)=C(O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C32H48O6/c1-10-12-14-23(28(36)38-9)32-27(35)25(24(33)13-11-2)26(34)31(29(32)37,18-17-21(5)6)19-22(30(32,7)8)16-15-20(3)4/h15,17,22-23,34H,10-14,16,18-19H2,1-9H3/t22-,23?,31+,32-/m0/s1
InChIKeyWESJNGNAWRRJCB-HJPILNIBSA-N
MW528.73 g/mol
LogP7.03
Rot. Bonds12

About methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate

methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate (PubChem CID 127050567) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate
PubChem CID127050567
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Namemethyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate
SMILESCCCCC(C(=O)OC)[C@@]12C(=O)C(C(=O)CCC)=C(O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C32H48O6/c1-10-12-14-23(28(36)38-9)32-27(35)25(24(33)13-11-2)26(34)31(29(32)37,18-17-21(5)6)19-22(30(32,7)8)16-15-20(3)4/h15,17,22-23,34H,10-14,16,18-19H2,1-9H3/t22-,23?,31+,32-/m0/s1
InChIKeyWESJNGNAWRRJCB-HJPILNIBSA-N
XLogP7.03
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.03
H-Bond Donors ≤ 51
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 methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate?
The IUPAC name of methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate (CID 127050567) is methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate.
What is the SMILES notation for methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate?
The canonical SMILES for methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate is CCCCC(C(=O)OC)[C@@]12C(=O)C(C(=O)CCC)=C(O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O.
What is the InChIKey of methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate?
The InChIKey is WESJNGNAWRRJCB-HJPILNIBSA-N. The full InChI is InChI=1S/C32H48O6/c1-10-12-14-23(28(36)38-9)32-27(35)25(24(33)13-11-2)26(34)31(29(32)37,18-17-21(5)6)19-22(30(32,7)8)16-15-20(3)4/h15,17,22-23,34H,10-14,16,18-19H2,1-9H3/t22-,23?,31+,32-/m0/s1.
What are the key properties of methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate?
methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate has a molecular weight of 528.73 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5R,7S)-3-butanoyl-4-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]hexanoate is sourced from PubChem (CID 127050567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).