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

C17H26O5 — CID 44586462

IUPAC(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
SMILESCOC(C)(C)[C@@H]1C[C@@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1
InChIInChI=1S/C17H26O5/c1-15(2)7-11(19)9-6-10(18)13(20)17(14(9)22-15)8-12(17)16(3,4)21-5/h10,12-13,18,20H,6-8H2,1-5H3/t10-,12-,13-,17+/m0/s1
InChIKeyPTEAJHVZALZNSN-HTWFXAOOSA-N
MW310.39 g/mol
LogP1.57
Rot. Bonds2

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

(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one (PubChem CID 44586462) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
PubChem CID44586462
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
SMILESCOC(C)(C)[C@@H]1C[C@@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1
InChIInChI=1S/C17H26O5/c1-15(2)7-11(19)9-6-10(18)13(20)17(14(9)22-15)8-12(17)16(3,4)21-5/h10,12-13,18,20H,6-8H2,1-5H3/t10-,12-,13-,17+/m0/s1
InChIKeyPTEAJHVZALZNSN-HTWFXAOOSA-N
XLogP1.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-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'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The IUPAC name of (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one (CID 44586462) is (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one.
What is the SMILES notation for (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The canonical SMILES for (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one is COC(C)(C)[C@@H]1C[C@@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1.
What is the InChIKey of (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
The InChIKey is PTEAJHVZALZNSN-HTWFXAOOSA-N. The full InChI is InChI=1S/C17H26O5/c1-15(2)7-11(19)9-6-10(18)13(20)17(14(9)22-15)8-12(17)16(3,4)21-5/h10,12-13,18,20H,6-8H2,1-5H3/t10-,12-,13-,17+/m0/s1.
What are the key properties of (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one?
(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one has a molecular weight of 310.39 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one is sourced from PubChem (CID 44586462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).