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

C23H38O4 — CID 163041296

IUPACmethyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC
InChIInChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3/t16-,19+,20+,22+,23-/m1/s1
InChIKeyDLKBIWZQBIBLDR-DULJUPHJSA-N
MW378.55 g/mol
LogP5.31
Rot. Bonds7

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

methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 163041296) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID163041296
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namemethyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC
InChIInChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3/t16-,19+,20+,22+,23-/m1/s1
InChIKeyDLKBIWZQBIBLDR-DULJUPHJSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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 (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

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CID 49998
Kaurenoic Acid Methyl Ester
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Antrocin
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Imbricatolic Acid
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19-Hydoxylabda-8(17)-en-16,15-olide
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Methyl pimarate
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(S)-3-Methyl-5-((1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoic acid
CID 12309485
Methyl isodextropimarate
CID 13710744
Methyl levopimarate
CID 13710755
Methyl dihydroabietate
CID 22216196
5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 13250758

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate (CID 163041296) is methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is DLKBIWZQBIBLDR-DULJUPHJSA-N. The full InChI is InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3/t16-,19+,20+,22+,23-/m1/s1.
What are the key properties of methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-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, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 163041296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).