(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one

C16H24O5 — CID 25022541

IUPAC(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
SMILESCC1(C)CC(=O)C2=C(O1)[C@]1(C[C@@H]1C(C)(C)O)[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3/t9-,11+,12-,16-/m0/s1
InChIKeyUBYATBJSFPEGMT-QMABLASFSA-N
MW296.36 g/mol
LogP0.91
Rot. Bonds1

About (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one

(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one (PubChem CID 25022541) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
PubChem CID25022541
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
SMILESCC1(C)CC(=O)C2=C(O1)[C@]1(C[C@@H]1C(C)(C)O)[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3/t9-,11+,12-,16-/m0/s1
InChIKeyUBYATBJSFPEGMT-QMABLASFSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The IUPAC name of (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one (CID 25022541) is (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one.
What is the SMILES notation for (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The canonical SMILES for (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one is CC1(C)CC(=O)C2=C(O1)[C@]1(C[C@@H]1C(C)(C)O)[C@@H](O)[C@@H](O)C2.
What is the InChIKey of (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The InChIKey is UBYATBJSFPEGMT-QMABLASFSA-N. The full InChI is InChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3/t9-,11+,12-,16-/m0/s1.
What are the key properties of (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
(2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one has a molecular weight of 296.36 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6S,7R,8S)-6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one is sourced from PubChem (CID 25022541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).