(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one

C16H24O4 — CID 46883379

IUPAC(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one
SMILESCC(C)=CCC1C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H24O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5,10,12,14,17,19H,6-8H2,1-4H3/t10?,12-,14+/m0/s1
InChIKeyCUINTIYPFNXGBV-BNPZDMCGSA-N
MW280.36 g/mol
LogP2.11
Rot. Bonds2

About (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one

(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one (PubChem CID 46883379) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one.

Molecular Properties

Compound Name(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one
PubChem CID46883379
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one
SMILESCC(C)=CCC1C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H24O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5,10,12,14,17,19H,6-8H2,1-4H3/t10?,12-,14+/m0/s1
InChIKeyCUINTIYPFNXGBV-BNPZDMCGSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
CID 75528885
Pestalotheol B
CID 24862534
Pestaloficiol G
CID 44254166
Pestaloficiol F
CID 44254170
Pestaloficiol I
CID 44254250
Bicycloalternarene F
CID 72704671
Tricycloalternarene 1b
CID 101936007
(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 122221348
Tricycloalternarene 3a
CID 15720100
Pestaloficiol B
CID 25022541
Pestaloficiol D
CID 25022542
Pestaloficiol E
CID 44586462

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one?
The IUPAC name of (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one (CID 46883379) is (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one.
What is the SMILES notation for (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one?
The canonical SMILES for (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one is CC(C)=CCC1C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2.
What is the InChIKey of (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one?
The InChIKey is CUINTIYPFNXGBV-BNPZDMCGSA-N. The full InChI is InChI=1S/C16H24O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5,10,12,14,17,19H,6-8H2,1-4H3/t10?,12-,14+/m0/s1.
What are the key properties of (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one?
(6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one has a molecular weight of 280.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one is sourced from PubChem (CID 46883379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).