(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol

C19H30O2 — CID 134298310

IUPAC(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol
SMILESCCCC[C@]1(C)c2cc(O)c(C(C)C)cc2C(O)CC1C
InChIInChI=1S/C19H30O2/c1-6-7-8-19(5)13(4)9-17(20)15-10-14(12(2)3)18(21)11-16(15)19/h10-13,17,20-21H,6-9H2,1-5H3/t13?,17?,19-/m0/s1
InChIKeyREXMUYCVFJETLA-JVMACKPJSA-N
MW290.45 g/mol
LogP5.04
Rot. Bonds4

About (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol

(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol (PubChem CID 134298310) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol
PubChem CID134298310
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol
SMILESCCCC[C@]1(C)c2cc(O)c(C(C)C)cc2C(O)CC1C
InChIInChI=1S/C19H30O2/c1-6-7-8-19(5)13(4)9-17(20)15-10-14(12(2)3)18(21)11-16(15)19/h10-13,17,20-21H,6-9H2,1-5H3/t13?,17?,19-/m0/s1
InChIKeyREXMUYCVFJETLA-JVMACKPJSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol?
The IUPAC name of (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol (CID 134298310) is (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol.
What is the SMILES notation for (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol?
The canonical SMILES for (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol is CCCC[C@]1(C)c2cc(O)c(C(C)C)cc2C(O)CC1C.
What is the InChIKey of (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol?
The InChIKey is REXMUYCVFJETLA-JVMACKPJSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-7-8-19(5)13(4)9-17(20)15-10-14(12(2)3)18(21)11-16(15)19/h10-13,17,20-21H,6-9H2,1-5H3/t13?,17?,19-/m0/s1.
What are the key properties of (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol?
(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol has a molecular weight of 290.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol is sourced from PubChem (CID 134298310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).