methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate

C23H38O4 — CID 162952810

IUPACmethyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC
InChIInChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3/t15-,18-,19+,20-,23+/m0/s1
InChIKeyVHMIIIFRUKPDAB-HSBZHZCZSA-N
MW378.55 g/mol
LogP5.31
Rot. Bonds6

About methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate

methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 162952810) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID162952810
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namemethyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC
InChIInChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3/t15-,18-,19+,20-,23+/m0/s1
InChIKeyVHMIIIFRUKPDAB-HSBZHZCZSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

methyl (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163022787
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162935354
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
methyl 5-[(1R,2R,8aS)-2,5,5,8a-tetramethyl-1,2,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 91747395
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11177614
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (CID 162952810) is methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is C=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is VHMIIIFRUKPDAB-HSBZHZCZSA-N. The full InChI is InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3/t15-,18-,19+,20-,23+/m0/s1.
What are the key properties of methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 378.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162952810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).