(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol

C16H24O5 — CID 101144288

IUPAC(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1cc(OC)c2c(c1OC(C)C)[C@H](O)[C@@H](C)O[C@H]2C
InChIInChI=1S/C16H24O5/c1-8(2)20-16-12(19-6)7-11(18-5)13-9(3)21-10(4)15(17)14(13)16/h7-10,15,17H,1-6H3/t9-,10+,15+/m0/s1
InChIKeySGFNJEANKIJCDP-FEUHOPSXSA-N
MW296.36 g/mol
LogP3.00
Rot. Bonds4

About (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol

(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 101144288) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
PubChem CID101144288
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1cc(OC)c2c(c1OC(C)C)[C@H](O)[C@@H](C)O[C@H]2C
InChIInChI=1S/C16H24O5/c1-8(2)20-16-12(19-6)7-11(18-5)13-9(3)21-10(4)15(17)14(13)16/h7-10,15,17H,1-6H3/t9-,10+,15+/m0/s1
InChIKeySGFNJEANKIJCDP-FEUHOPSXSA-N
XLogP3.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol (CID 101144288) is (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol is COc1cc(OC)c2c(c1OC(C)C)[C@H](O)[C@@H](C)O[C@H]2C.
What is the InChIKey of (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is SGFNJEANKIJCDP-FEUHOPSXSA-N. The full InChI is InChI=1S/C16H24O5/c1-8(2)20-16-12(19-6)7-11(18-5)13-9(3)21-10(4)15(17)14(13)16/h7-10,15,17H,1-6H3/t9-,10+,15+/m0/s1.
What are the key properties of (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol?
(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 296.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 101144288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).