[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate

C19H32O2 — CID 155469302

IUPAC[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)OC=O
InChIInChI=1S/C19H32O2/c1-14-7-10-17-18(3,4)11-6-12-19(17,5)16(14)9-8-15(2)21-13-20/h13,15-17H,1,6-12H2,2-5H3/t15-,16-,17?,19+/m0/s1
InChIKeyMUACEOSXDOOJCP-SRDAIODESA-N
MW292.46 g/mol
LogP5.13
Rot. Bonds5

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

[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate (PubChem CID 155469302) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate.

Molecular Properties

Compound Name[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
PubChem CID155469302
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)OC=O
InChIInChI=1S/C19H32O2/c1-14-7-10-17-18(3,4)11-6-12-19(17,5)16(14)9-8-15(2)21-13-20/h13,15-17H,1,6-12H2,2-5H3/t15-,16-,17?,19+/m0/s1
InChIKeyMUACEOSXDOOJCP-SRDAIODESA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
(2R,3R)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3-(hydroxymethyl)pentanoic acid
CID 163067161
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(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
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
(1R,4aS,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162987813

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate?
The IUPAC name of [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate (CID 155469302) is [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate.
What is the SMILES notation for [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate?
The canonical SMILES for [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate is C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)OC=O.
What is the InChIKey of [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate?
The InChIKey is MUACEOSXDOOJCP-SRDAIODESA-N. The full InChI is InChI=1S/C19H32O2/c1-14-7-10-17-18(3,4)11-6-12-19(17,5)16(14)9-8-15(2)21-13-20/h13,15-17H,1,6-12H2,2-5H3/t15-,16-,17?,19+/m0/s1.
What are the key properties of [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate?
[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate has a molecular weight of 292.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate is sourced from PubChem (CID 155469302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).