3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol

C14H16O4 — CID 164598024

IUPAC3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol
SMILESCO.O=C1Oc2cc(O)ccc2C2=CCCCC12
InChIInChI=1S/C13H12O3.CH4O/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8;1-2/h3,5-7,11,14H,1-2,4H2;2H,1H3
InChIKeyFUBFUBKYJJUHPV-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.10
Rot. Bonds

About 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol

3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol (PubChem CID 164598024) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol.

Molecular Properties

Compound Name3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol
PubChem CID164598024
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol
SMILESCO.O=C1Oc2cc(O)ccc2C2=CCCCC12
InChIInChI=1S/C13H12O3.CH4O/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8;1-2/h3,5-7,11,14H,1-2,4H2;2H,1H3
InChIKeyFUBFUBKYJJUHPV-UHFFFAOYSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4b,5,6,7-tetrahydrobiphenylen-2-ol
CID 71325377
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
CID 170383320
5,6,7,9-tetrahydro-4bH-carbazol-3-ol
CID 67863746
3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one
CID 58652990
3-ethyl-6-hydroxy-3,4-dihydrochromen-2-one
CID 130032866
3-[(6S)-6-[(dimethylamino)methyl]cyclohexen-1-yl]phenol
CID 54494508
9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one
CID 167642171
[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate
CID 125494508
(6Z,17Z)-8,19-dioxatricyclo[16.2.0.07,10]icosa-6,17-diene-9,20-dione
CID 134873151
7-hydroxy-3'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 47001263
6-hydroxy-2-(oxan-4-ylidene)-1-benzofuran-3-one
CID 118986031
6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
CID 158823032

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol?
The IUPAC name of 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol (CID 164598024) is 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol.
What is the SMILES notation for 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol?
The canonical SMILES for 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol is CO.O=C1Oc2cc(O)ccc2C2=CCCCC12.
What is the InChIKey of 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol?
The InChIKey is FUBFUBKYJJUHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3.CH4O/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8;1-2/h3,5-7,11,14H,1-2,4H2;2H,1H3.
What are the key properties of 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol?
3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol has a molecular weight of 248.28 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol is sourced from PubChem (CID 164598024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).