methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate

C21H32O3 — CID 163008132

IUPACmethyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate
SMILESC=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)OC)CO
InChIInChI=1S/C21H32O3/c1-15-7-10-18-20(2,3)11-6-12-21(18,4)17(15)9-8-16(14-22)13-19(23)24-5/h7,10,13,17-18,22H,1,6,8-9,11-12,14H2,2-5H3/b16-13+/t17-,18-,21+/m1/s1
InChIKeyNYSANASQZRWHDH-PNXKIQGHSA-N
MW332.48 g/mol
LogP4.43
Rot. Bonds5

About methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate

methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate (PubChem CID 163008132) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate
PubChem CID163008132
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate
SMILESC=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)OC)CO
InChIInChI=1S/C21H32O3/c1-15-7-10-18-20(2,3)11-6-12-21(18,4)17(15)9-8-16(14-22)13-19(23)24-5/h7,10,13,17-18,22H,1,6,8-9,11-12,14H2,2-5H3/b16-13+/t17-,18-,21+/m1/s1
InChIKeyNYSANASQZRWHDH-PNXKIQGHSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate with MolForge

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Related Compounds

methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoate
CID 163064134
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(methoxymethyl)pent-2-enoate
CID 74124647
methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate
CID 162870362
2-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl-methylamino]ethyl phosphono hydrogen phosphate
CID 52914865
2-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]but-2-ene-1,4-diol
CID 162916486
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
(1R,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydronaphthalen-1-ol
CID 139591338
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
CID 163030775
[(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
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 (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
CID 169443625

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate (CID 163008132) is methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate is C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)OC)CO.
What is the InChIKey of methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate?
The InChIKey is NYSANASQZRWHDH-PNXKIQGHSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-7-10-18-20(2,3)11-6-12-21(18,4)17(15)9-8-16(14-22)13-19(23)24-5/h7,10,13,17-18,22H,1,6,8-9,11-12,14H2,2-5H3/b16-13+/t17-,18-,21+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate?
methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate is sourced from PubChem (CID 163008132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).