4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate

C27H42O6 — CID 14109681

IUPAC4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC/C=C(\C)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C
InChIInChI=1S/C27H42O6/c1-19(14-17-32-25(30)13-12-24(29)31-6)8-10-22-20(2)9-11-23-26(4,18-33-21(3)28)15-7-16-27(22,23)5/h9,14,22-23H,7-8,10-13,15-18H2,1-6H3/b19-14+/t22-,23-,26+,27+/m0/s1
InChIKeyJBKOFQXECNQYPG-AUVSASGJSA-N
MW462.63 g/mol
LogP5.55
Rot. Bonds10

About 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate

4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate (PubChem CID 14109681) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
PubChem CID14109681
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC/C=C(\C)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C
InChIInChI=1S/C27H42O6/c1-19(14-17-32-25(30)13-12-24(29)31-6)8-10-22-20(2)9-11-23-26(4,18-33-21(3)28)15-7-16-27(22,23)5/h9,14,22-23H,7-8,10-13,15-18H2,1-6H3/b19-14+/t22-,23-,26+,27+/m0/s1
InChIKeyJBKOFQXECNQYPG-AUVSASGJSA-N
XLogP5.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

methyl (Z)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoate
CID 23872148
15-Acetoxyisocupressic Acid
CID 14287147
Agathadiol diacetate
CID 91884742
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(5-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10736370
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] butanedioate
CID 91799314
[(E)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 24853963
(3S)-5-[(1S,2R,4aS,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 44380735
4-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 46230363
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14890264
[(E,4R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 21724985
3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 21724989
(1S,4aS,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 101675266

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate (CID 14109681) is 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC/C=C(\C)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C.
What is the InChIKey of 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate?
The InChIKey is JBKOFQXECNQYPG-AUVSASGJSA-N. The full InChI is InChI=1S/C27H42O6/c1-19(14-17-32-25(30)13-12-24(29)31-6)8-10-22-20(2)9-11-23-26(4,18-33-21(3)28)15-7-16-27(22,23)5/h9,14,22-23H,7-8,10-13,15-18H2,1-6H3/b19-14+/t22-,23-,26+,27+/m0/s1.
What are the key properties of 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate?
4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate has a molecular weight of 462.63 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate is sourced from PubChem (CID 14109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).