(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

C28H36O2 — CID 91586402

IUPAC(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@@H](C)CCC2C(C)C=CC=C(C)C
InChIInChI=1S/C28H36O2/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(29-6)28(26)30-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/t20?,21-,24?/m0/s1
InChIKeyNHLSRCPMDFESPZ-DQBMGFJSSA-N
MW404.59 g/mol
LogP7.72
Rot. Bonds7

About (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 91586402) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID91586402
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C)cc2c(c1OCc1ccccc1)[C@@H](C)CCC2C(C)C=CC=C(C)C
InChIInChI=1S/C28H36O2/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(29-6)28(26)30-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/t20?,21-,24?/m0/s1
InChIKeyNHLSRCPMDFESPZ-DQBMGFJSSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate
CID 11145097
4-methoxy-1-methyl-3,5-diphenyl-2-phenylmethoxybenzene
CID 173306143
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (CID 91586402) is (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is COc1c(C)cc2c(c1OCc1ccccc1)[C@@H](C)CCC2C(C)C=CC=C(C)C.
What is the InChIKey of (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NHLSRCPMDFESPZ-DQBMGFJSSA-N. The full InChI is InChI=1S/C28H36O2/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(29-6)28(26)30-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/t20?,21-,24?/m0/s1.
What are the key properties of (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 404.59 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91586402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).