methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C25H40O6 — CID 102066693

IUPACmethyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC(OC(C)=O)C=C2[C@H]1CC[C@H](C)[C@@]2(C)CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C25H40O6/c1-16(11-13-30-18(3)26)10-12-24(5)17(2)8-9-21-22(24)14-20(31-19(4)27)15-25(21,6)23(28)29-7/h14,16-17,20-21H,8-13,15H2,1-7H3/t16-,17-,20?,21+,24+,25+/m0/s1
InChIKeyFTDJDSZKDUKGMD-KDPVBLSUSA-N
MW436.59 g/mol
LogP4.85
Rot. Bonds8

About methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 102066693) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID102066693
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Namemethyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC(OC(C)=O)C=C2[C@H]1CC[C@H](C)[C@@]2(C)CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C25H40O6/c1-16(11-13-30-18(3)26)10-12-24(5)17(2)8-9-21-22(24)14-20(31-19(4)27)15-25(21,6)23(28)29-7/h14,16-17,20-21H,8-13,15H2,1-7H3/t16-,17-,20?,21+,24+,25+/m0/s1
InChIKeyFTDJDSZKDUKGMD-KDPVBLSUSA-N
XLogP4.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.85
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 methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 3-acetyloxy-5-(5-acetyloxy-3-methylpentyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162939072
methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate
CID 134866505
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163042968
[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate
CID 73197790
2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 10738577
methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
CID 75097363
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430
methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 14631301
(6-acetyloxy-3,7-dimethyloct-7-enyl) acetate
CID 14267230
[(3R)-3-(2-oxocyclopentyl)butyl] acetate
CID 134846660

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 102066693) is methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)CC(OC(C)=O)C=C2[C@H]1CC[C@H](C)[C@@]2(C)CC[C@H](C)CCOC(C)=O.
What is the InChIKey of methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is FTDJDSZKDUKGMD-KDPVBLSUSA-N. The full InChI is InChI=1S/C25H40O6/c1-16(11-13-30-18(3)26)10-12-24(5)17(2)8-9-21-22(24)14-20(31-19(4)27)15-25(21,6)23(28)29-7/h14,16-17,20-21H,8-13,15H2,1-7H3/t16-,17-,20?,21+,24+,25+/m0/s1.
What are the key properties of methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 436.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S,8aR)-3-acetyloxy-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 102066693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).