(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H40O — CID 56606419

IUPAC(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCc1ccc([C@@H]2CC[C@H]3C[C@@H](OCCCC)CC[C@@H]3C2)cc1
InChIInChI=1S/C25H40O/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-14-24-19-25(26-17-6-4-2)16-15-23(24)18-22/h9-12,22-25H,3-8,13-19H2,1-2H3/t22-,23-,24+,25+/m1/s1
InChIKeyRFQQHPYPNWBMCJ-NGSHPTGOSA-N
MW356.59 g/mol
LogP7.29
Rot. Bonds9

About (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 56606419) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID56606419
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCc1ccc([C@@H]2CC[C@H]3C[C@@H](OCCCC)CC[C@@H]3C2)cc1
InChIInChI=1S/C25H40O/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-14-24-19-25(26-17-6-4-2)16-15-23(24)18-22/h9-12,22-25H,3-8,13-19H2,1-2H3/t22-,23-,24+,25+/m1/s1
InChIKeyRFQQHPYPNWBMCJ-NGSHPTGOSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 56606419) is (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCc1ccc([C@@H]2CC[C@H]3C[C@@H](OCCCC)CC[C@@H]3C2)cc1.
What is the InChIKey of (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RFQQHPYPNWBMCJ-NGSHPTGOSA-N. The full InChI is InChI=1S/C25H40O/c1-3-5-7-8-20-9-11-21(12-10-20)22-13-14-24-19-25(26-17-6-4-2)16-15-23(24)18-22/h9-12,22-25H,3-8,13-19H2,1-2H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 356.59 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,8aS)-2-butoxy-6-(4-pentylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 56606419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).