(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one

C16H24O5 — CID 24862534

IUPAC(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
SMILESCC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1
InChIInChI=1S/C16H24O5/c1-14(2)6-10(17)9-5-12-16(19,7-11(9)21-14)8-13(20-12)15(3,4)18/h12-13,18-19H,5-8H2,1-4H3/t12-,13+,16-/m0/s1
InChIKeySZJDSGYDVCCKMU-ZENOOKHLSA-N
MW296.36 g/mol
LogP1.46
Rot. Bonds1

About (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one

(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one (PubChem CID 24862534) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one.

Molecular Properties

Compound Name(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
PubChem CID24862534
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
SMILESCC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1
InChIInChI=1S/C16H24O5/c1-14(2)6-10(17)9-5-12-16(19,7-11(9)21-14)8-13(20-12)15(3,4)18/h12-13,18-19H,5-8H2,1-4H3/t12-,13+,16-/m0/s1
InChIKeySZJDSGYDVCCKMU-ZENOOKHLSA-N
XLogP1.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
The IUPAC name of (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one (CID 24862534) is (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one.
What is the SMILES notation for (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
The canonical SMILES for (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one is CC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1.
What is the InChIKey of (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
The InChIKey is SZJDSGYDVCCKMU-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H24O5/c1-14(2)6-10(17)9-5-12-16(19,7-11(9)21-14)8-13(20-12)15(3,4)18/h12-13,18-19H,5-8H2,1-4H3/t12-,13+,16-/m0/s1.
What are the key properties of (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one has a molecular weight of 296.36 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one is sourced from PubChem (CID 24862534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).