(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol

C13H18O4 — CID 11276455

IUPAC(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cc(O)c(C)c2c1[C@@H](OC)O[C@@H](C)C2
InChIInChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3/t7-,13-/m0/s1
InChIKeyRVFOCWYFTDZVOO-CPFSXVBKSA-N
MW238.28 g/mol
LogP2.32
Rot. Bonds2

About (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol

(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol (PubChem CID 11276455) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol.

Molecular Properties

Compound Name(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
PubChem CID11276455
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cc(O)c(C)c2c1[C@@H](OC)O[C@@H](C)C2
InChIInChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3/t7-,13-/m0/s1
InChIKeyRVFOCWYFTDZVOO-CPFSXVBKSA-N
XLogP2.32
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol?
The IUPAC name of (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol (CID 11276455) is (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol.
What is the SMILES notation for (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol?
The canonical SMILES for (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol is COc1cc(O)c(C)c2c1[C@@H](OC)O[C@@H](C)C2.
What is the InChIKey of (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol?
The InChIKey is RVFOCWYFTDZVOO-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3/t7-,13-/m0/s1.
What are the key properties of (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol?
(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol has a molecular weight of 238.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol is sourced from PubChem (CID 11276455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).