(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one

C16H24O5 — CID 146682247

IUPAC(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one
SMILESCC(C)=CC[C@@]1(O)C2=C(C[C@@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H24O5/c1-9(2)5-6-16(20)13(19)11(17)7-10-12(18)8-15(3,4)21-14(10)16/h5,11,13,17,19-20H,6-8H2,1-4H3/t11-,13+,16+/m1/s1
InChIKeySSMYUFFFSWBFFU-FFSVYQOJSA-N
MW296.36 g/mol
LogP1.22
Rot. Bonds2

About (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one

(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one (PubChem CID 146682247) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one
PubChem CID146682247
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one
SMILESCC(C)=CC[C@@]1(O)C2=C(C[C@@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H24O5/c1-9(2)5-6-16(20)13(19)11(17)7-10-12(18)8-15(3,4)21-14(10)16/h5,11,13,17,19-20H,6-8H2,1-4H3/t11-,13+,16+/m1/s1
InChIKeySSMYUFFFSWBFFU-FFSVYQOJSA-N
XLogP1.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one?
The IUPAC name of (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one (CID 146682247) is (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one.
What is the SMILES notation for (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one?
The canonical SMILES for (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one is CC(C)=CC[C@@]1(O)C2=C(C[C@@H](O)[C@@H]1O)C(=O)CC(C)(C)O2.
What is the InChIKey of (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one?
The InChIKey is SSMYUFFFSWBFFU-FFSVYQOJSA-N. The full InChI is InChI=1S/C16H24O5/c1-9(2)5-6-16(20)13(19)11(17)7-10-12(18)8-15(3,4)21-14(10)16/h5,11,13,17,19-20H,6-8H2,1-4H3/t11-,13+,16+/m1/s1.
What are the key properties of (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one?
(6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one has a molecular weight of 296.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6,7,8-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,5,6,7-tetrahydrochromen-4-one is sourced from PubChem (CID 146682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).