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

C22H34O4 — CID 91884789

IUPACmethyl (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
SMILESC=C1CCC2C(C(C)CC[C@@H]2C(=O)OC)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H34O4/c1-14(12-13-26-17(4)23)6-9-18-15(2)7-10-19-20(22(24)25-5)11-8-16(3)21(18)19/h12,16,18-21H,2,6-11,13H2,1,3-5H3/b14-12+/t16?,18-,19?,20-,21?/m0/s1
InChIKeyRCAPQRAETQBYGN-QUNYVYPKSA-N
MW362.51 g/mol
LogP4.69
Rot. Bonds6

About 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

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 (PubChem CID 91884789) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91884789
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl (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
SMILESC=C1CCC2C(C(C)CC[C@@H]2C(=O)OC)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H34O4/c1-14(12-13-26-17(4)23)6-9-18-15(2)7-10-19-20(22(24)25-5)11-8-16(3)21(18)19/h12,16,18-21H,2,6-11,13H2,1,3-5H3/b14-12+/t16?,18-,19?,20-,21?/m0/s1
InChIKeyRCAPQRAETQBYGN-QUNYVYPKSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
methyl 2-amino-3-methylcyclopentane-1-carboxylate
CID 54300457
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
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
[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 10601684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2C(C(C)CC[C@@H]2C(=O)OC)[C@H]1CC/C(C)=C/COC(C)=O.
What is the InChIKey of 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?
The InChIKey is RCAPQRAETQBYGN-QUNYVYPKSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(12-13-26-17(4)23)6-9-18-15(2)7-10-19-20(22(24)25-5)11-8-16(3)21(18)19/h12,16,18-21H,2,6-11,13H2,1,3-5H3/b14-12+/t16?,18-,19?,20-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 362.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91884789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).