(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one

C11H16O3 — CID 14021015

IUPAC(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESC[C@H]1CCC[C@]2(C)C1=CC(=O)OC2O
InChIInChI=1S/C11H16O3/c1-7-4-3-5-11(2)8(7)6-9(12)14-10(11)13/h6-7,10,13H,3-5H2,1-2H3/t7-,10?,11+/m0/s1
InChIKeyHRJTWGUTAAZUDJ-SHGBLELPSA-N
MW196.25 g/mol
LogP1.61
Rot. Bonds

About (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one

(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one (PubChem CID 14021015) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one.

Molecular Properties

Compound Name(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
PubChem CID14021015
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESC[C@H]1CCC[C@]2(C)C1=CC(=O)OC2O
InChIInChI=1S/C11H16O3/c1-7-4-3-5-11(2)8(7)6-9(12)14-10(11)13/h6-7,10,13H,3-5H2,1-2H3/t7-,10?,11+/m0/s1
InChIKeyHRJTWGUTAAZUDJ-SHGBLELPSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 86049416
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CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
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CID 20837747
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CID 102176997
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
CID 102058048
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
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CID 91749515

Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The IUPAC name of (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one (CID 14021015) is (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one.
What is the SMILES notation for (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The canonical SMILES for (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one is C[C@H]1CCC[C@]2(C)C1=CC(=O)OC2O.
What is the InChIKey of (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The InChIKey is HRJTWGUTAAZUDJ-SHGBLELPSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-3-5-11(2)8(7)6-9(12)14-10(11)13/h6-7,10,13H,3-5H2,1-2H3/t7-,10?,11+/m0/s1.
What are the key properties of (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one?
(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one is sourced from PubChem (CID 14021015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).