methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate

C22H34O4 — CID 6440360

IUPACmethyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@@H](C(=O)OC)CCC[C@@]2(C)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H34O4/c1-15(12-14-26-17(3)23)8-10-19-16(2)9-11-20-18(21(24)25-5)7-6-13-22(19,20)4/h12,18-20H,2,6-11,13-14H2,1,3-5H3/b15-12+/t18-,19-,20+,22-/m0/s1
InChIKeyMGQMYSVCEMGOPL-WQTQMUQDSA-N
MW362.51 g/mol
LogP4.84
Rot. Bonds6

About methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 6440360) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID6440360
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@@H](C(=O)OC)CCC[C@@]2(C)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H34O4/c1-15(12-14-26-17(3)23)8-10-19-16(2)9-11-20-18(21(24)25-5)7-6-13-22(19,20)4/h12,18-20H,2,6-11,13-14H2,1,3-5H3/b15-12+/t18-,19-,20+,22-/m0/s1
InChIKeyMGQMYSVCEMGOPL-WQTQMUQDSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129316964
methyl (1S,4S,5R)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4-methyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 91884789
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
[(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
CID 155469334
(1S,4aR)-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 146157812
methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162897016
[(E)-5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-phosphanylphosphane
CID 134235566
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadec-9-enoyloxypent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163011818
methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162976256

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate (CID 6440360) is methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate is C=C1CC[C@@H]2[C@@H](C(=O)OC)CCC[C@@]2(C)[C@H]1CC/C(C)=C/COC(C)=O.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is MGQMYSVCEMGOPL-WQTQMUQDSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(12-14-26-17(3)23)8-10-19-16(2)9-11-20-18(21(24)25-5)7-6-13-22(19,20)4/h12,18-20H,2,6-11,13-14H2,1,3-5H3/b15-12+/t18-,19-,20+,22-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 6440360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).