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

C20H30O — CID 70498001

IUPAC(2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCO[C@H]1CC[C@@H]2C[C@H](c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C20H30O/c1-2-3-13-21-20-12-11-18-14-17(9-10-19(18)15-20)16-7-5-4-6-8-16/h4-8,17-20H,2-3,9-15H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeySFMNBNVZGUVJSX-ZRNYENFQSA-N
MW286.46 g/mol
LogP5.56
Rot. Bonds5

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

(2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 70498001) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID70498001
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCO[C@H]1CC[C@@H]2C[C@H](c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C20H30O/c1-2-3-13-21-20-12-11-18-14-17(9-10-19(18)15-20)16-7-5-4-6-8-16/h4-8,17-20H,2-3,9-15H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeySFMNBNVZGUVJSX-ZRNYENFQSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.56
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-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 70498001) is (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCO[C@H]1CC[C@@H]2C[C@H](c3ccccc3)CC[C@H]2C1.
What is the InChIKey of (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is SFMNBNVZGUVJSX-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H30O/c1-2-3-13-21-20-12-11-18-14-17(9-10-19(18)15-20)16-7-5-4-6-8-16/h4-8,17-20H,2-3,9-15H2,1H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of (2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2S,4aR,6R,8aS)-2-butoxy-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 286.46 g/mol, XLogP of 5.56, 5 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-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 70498001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).