[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one

C42H62O6 — CID 159065646

IUPAC[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C)CC(=O)O3)[C@H]21.CCCCCCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C26H40O4.C16H22O2/c1-7-26(5,6)25(28)30-22-14-16(2)12-19-9-8-18(4)21(24(19)22)11-10-20-13-17(3)15-23(27)29-20;1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-9,12,16-18,20-22,24H,7,10-11,13-15H2,1-6H3;8-11,15H,2-7,12H2,1H3/t16-,17+,18-,20+,21-,22-,24-;/m0./s1
InChIKeyJZACCTAYEDNKKQ-HJQPQSPVSA-N
MW662.95 g/mol
LogP10.51
Rot. Bonds13

About [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one (PubChem CID 159065646) has the molecular formula C42H62O6 and a molecular weight of 662.95 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one
PubChem CID159065646
Molecular FormulaC42H62O6
Molecular Weight662.95 g/mol
Exact Mass662.45
IUPAC Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C)CC(=O)O3)[C@H]21.CCCCCCCCC1OC(=O)c2ccccc21
InChIInChI=1S/C26H40O4.C16H22O2/c1-7-26(5,6)25(28)30-22-14-16(2)12-19-9-8-18(4)21(24(19)22)11-10-20-13-17(3)15-23(27)29-20;1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-9,12,16-18,20-22,24H,7,10-11,13-15H2,1-6H3;8-11,15H,2-7,12H2,1H3/t16-,17+,18-,20+,21-,22-,24-;/m0./s1
InChIKeyJZACCTAYEDNKKQ-HJQPQSPVSA-N
XLogP10.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

Butylphthalide
CID 61361
Bis(3,5,5-trimethylhexyl) phthalate
CID 34277
DIIsotridecyl phthalate
CID 161559
3-Phenylphthalide
CID 95365
Butylphthalide, (R)-
CID 9990075
(-)-3-Butylphthalide
CID 11116832
Benzyl (1-(isobutyryloxy)-2,2,4-trimethylpentan-3-yl) phthalate
CID 28124
1,2-Benzenedicarboxylic acid, 1,2-bis(3,3,5-trimethylcyclohexyl) ester
CID 98024
Cholesteryl Benzoate
CID 2723613
(3R)-Dunnione, (rel)-
CID 53322969
3,3-diisopropyl-2-benzofuran-1(3H)-one
CID 826275
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one (CID 159065646) is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C)CC(=O)O3)[C@H]21.CCCCCCCCC1OC(=O)c2ccccc21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one?
The InChIKey is JZACCTAYEDNKKQ-HJQPQSPVSA-N. The full InChI is InChI=1S/C26H40O4.C16H22O2/c1-7-26(5,6)25(28)30-22-14-16(2)12-19-9-8-18(4)21(24(19)22)11-10-20-13-17(3)15-23(27)29-20;1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-9,12,16-18,20-22,24H,7,10-11,13-15H2,1-6H3;8-11,15H,2-7,12H2,1H3/t16-,17+,18-,20+,21-,22-,24-;/m0./s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one?
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one has a molecular weight of 662.95 g/mol, XLogP of 10.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;3-octyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 159065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).