(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

C27H35ClO — CID 70694589

IUPAC(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc(Cl)cc3)cc(C)cc21
InChIInChI=1S/C27H35ClO/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)29-17-22-10-12-23(28)13-11-22/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyJVACMWAIGDRMPN-IMSXRSKXSA-N
MW411.03 g/mol
LogP8.59
Rot. Bonds7

About (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 70694589) has the molecular formula C27H35ClO and a molecular weight of 411.03 g/mol. Its IUPAC name is (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID70694589
Molecular FormulaC27H35ClO
Molecular Weight411.03 g/mol
Exact Mass410.24
IUPAC Name(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc(Cl)cc3)cc(C)cc21
InChIInChI=1S/C27H35ClO/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)29-17-22-10-12-23(28)13-11-22/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyJVACMWAIGDRMPN-IMSXRSKXSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.03
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 70694589) is (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc(Cl)cc3)cc(C)cc21.
What is the InChIKey of (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JVACMWAIGDRMPN-IMSXRSKXSA-N. The full InChI is InChI=1S/C27H35ClO/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)29-17-22-10-12-23(28)13-11-22/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 411.03 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 70694589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).