(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol

C12H16O3 — CID 56681859

IUPAC(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2
InChIInChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3/t6-,8-/m1/s1
InChIKeyNHADDZMCASKINP-HTRCEHHLSA-N
MW208.26 g/mol
LogP2.43
Rot. Bonds

About (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol

(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol (PubChem CID 56681859) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol.

Molecular Properties

Compound Name(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
PubChem CID56681859
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2
InChIInChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3/t6-,8-/m1/s1
InChIKeyNHADDZMCASKINP-HTRCEHHLSA-N
XLogP2.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The IUPAC name of (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol (CID 56681859) is (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol.
What is the SMILES notation for (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The canonical SMILES for (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol is Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2.
What is the InChIKey of (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The InChIKey is NHADDZMCASKINP-HTRCEHHLSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3/t6-,8-/m1/s1.
What are the key properties of (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
(3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol has a molecular weight of 208.26 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol is sourced from PubChem (CID 56681859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).