(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one

C16H22O4 — CID 102483589

IUPAC(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one
SMILESCC(C)=C/C=C1\C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5-6,12,14,17,19H,7-8H2,1-4H3/b10-6-/t12-,14+/m0/s1
InChIKeyDVORNMLMLUVMKJ-WFTZOSOSSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds1

About (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one

(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one (PubChem CID 102483589) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one
PubChem CID102483589
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one
SMILESCC(C)=C/C=C1\C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5-6,12,14,17,19H,7-8H2,1-4H3/b10-6-/t12-,14+/m0/s1
InChIKeyDVORNMLMLUVMKJ-WFTZOSOSSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one?
The IUPAC name of (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one (CID 102483589) is (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one.
What is the SMILES notation for (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one?
The canonical SMILES for (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one is CC(C)=C/C=C1\C2=C(C[C@H](O)[C@@H]1O)C(=O)CC(C)(C)O2.
What is the InChIKey of (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one?
The InChIKey is DVORNMLMLUVMKJ-WFTZOSOSSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5-6,12,14,17,19H,7-8H2,1-4H3/b10-6-/t12-,14+/m0/s1.
What are the key properties of (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one?
(6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one has a molecular weight of 278.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8Z)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enylidene)-3,5,6,7-tetrahydrochromen-4-one is sourced from PubChem (CID 102483589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).