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

C16H24O6 — CID 24862536

IUPAC(2R,3aR,4R,9aS)-3a,4-dihydroxy-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(O1)[C@H](O)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2
InChIInChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1
InChIKeyKHFKITMXZQEMRU-DZJQYVJYSA-N
MW312.36 g/mol
LogP0.43
Rot. Bonds1

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

(2R,3aR,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one (PubChem CID 24862536) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2R,3aR,4R,9aS)-3a,4-dihydroxy-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,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
PubChem CID24862536
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2R,3aR,4R,9aS)-3a,4-dihydroxy-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(O1)[C@H](O)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2
InChIInChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1
InChIKeyKHFKITMXZQEMRU-DZJQYVJYSA-N
XLogP0.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,4R,9aS)-3a,4-dihydroxy-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,4R,9aS)-3a,4-dihydroxy-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,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one (CID 24862536) is (2R,3aR,4R,9aS)-3a,4-dihydroxy-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,4R,9aS)-3a,4-dihydroxy-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,4R,9aS)-3a,4-dihydroxy-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(O1)[C@H](O)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2.
What is the InChIKey of (2R,3aR,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
The InChIKey is KHFKITMXZQEMRU-DZJQYVJYSA-N. The full InChI is InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1.
What are the key properties of (2R,3aR,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one?
(2R,3aR,4R,9aS)-3a,4-dihydroxy-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 312.36 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4R,9aS)-3a,4-dihydroxy-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 24862536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).