(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol

C19H32O — CID 163185843

IUPAC(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@H](C)CCO
InChIInChI=1S/C19H32O/c1-14(11-13-20)10-12-19(4)16(3)8-9-17-15(2)6-5-7-18(17)19/h6,9,14,16,18,20H,5,7-8,10-13H2,1-4H3/t14-,16+,18-,19-/m0/s1
InChIKeyRJMXJNWRFOQGAE-FXECBMLZSA-N
MW276.46 g/mol
LogP5.11
Rot. Bonds5

About (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol

(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol (PubChem CID 163185843) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol
PubChem CID163185843
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@H](C)CCO
InChIInChI=1S/C19H32O/c1-14(11-13-20)10-12-19(4)16(3)8-9-17-15(2)6-5-7-18(17)19/h6,9,14,16,18,20H,5,7-8,10-13H2,1-4H3/t14-,16+,18-,19-/m0/s1
InChIKeyRJMXJNWRFOQGAE-FXECBMLZSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol?
The IUPAC name of (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol (CID 163185843) is (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol is CC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@H](C)CCO.
What is the InChIKey of (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol?
The InChIKey is RJMXJNWRFOQGAE-FXECBMLZSA-N. The full InChI is InChI=1S/C19H32O/c1-14(11-13-20)10-12-19(4)16(3)8-9-17-15(2)6-5-7-18(17)19/h6,9,14,16,18,20H,5,7-8,10-13H2,1-4H3/t14-,16+,18-,19-/m0/s1.
What are the key properties of (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol?
(3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol has a molecular weight of 276.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 163185843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).