(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C18H32O2 — CID 11254506

IUPAC(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCCCCC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1O
InChIInChI=1S/C18H32O2/c1-5-6-7-14-15-12-13(17(2,3)20)8-10-18(15,4)11-9-16(14)19/h13,16,19-20H,5-12H2,1-4H3/t13-,16?,18-/m1/s1
InChIKeyOHDHVHWATRTFKW-DQYPLQBXSA-N
MW280.45 g/mol
LogP4.21
Rot. Bonds4

About (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 11254506) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID11254506
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCCCCC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1O
InChIInChI=1S/C18H32O2/c1-5-6-7-14-15-12-13(17(2,3)20)8-10-18(15,4)11-9-16(14)19/h13,16,19-20H,5-12H2,1-4H3/t13-,16?,18-/m1/s1
InChIKeyOHDHVHWATRTFKW-DQYPLQBXSA-N
XLogP4.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 11254506) is (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CCCCC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1O.
What is the InChIKey of (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is OHDHVHWATRTFKW-DQYPLQBXSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-7-14-15-12-13(17(2,3)20)8-10-18(15,4)11-9-16(14)19/h13,16,19-20H,5-12H2,1-4H3/t13-,16?,18-/m1/s1.
What are the key properties of (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 280.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11254506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).