(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one

C21H34O6 — CID 101462360

IUPAC(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H](O)[C@@]1(C)O[C@]2(O[C@@](C)([C@@H]3OC(=O)C(C)=C[C@@H]3C)C[C@H]2C)[C@H](C)[C@H]1O
InChIInChI=1S/C21H34O6/c1-8-15(22)20(7)16(23)14(5)21(27-20)13(4)10-19(6,26-21)17-11(2)9-12(3)18(24)25-17/h9,11,13-17,22-23H,8,10H2,1-7H3/t11-,13+,14+,15+,16+,17+,19+,20+,21-/m0/s1
InChIKeyPUWSWDPZBXOVMY-BHHRPFDZSA-N
MW382.50 g/mol
LogP2.56
Rot. Bonds3

About (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one

(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 101462360) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID101462360
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H](O)[C@@]1(C)O[C@]2(O[C@@](C)([C@@H]3OC(=O)C(C)=C[C@@H]3C)C[C@H]2C)[C@H](C)[C@H]1O
InChIInChI=1S/C21H34O6/c1-8-15(22)20(7)16(23)14(5)21(27-20)13(4)10-19(6,26-21)17-11(2)9-12(3)18(24)25-17/h9,11,13-17,22-23H,8,10H2,1-7H3/t11-,13+,14+,15+,16+,17+,19+,20+,21-/m0/s1
InChIKeyPUWSWDPZBXOVMY-BHHRPFDZSA-N
XLogP2.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one (CID 101462360) is (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one is CC[C@@H](O)[C@@]1(C)O[C@]2(O[C@@](C)([C@@H]3OC(=O)C(C)=C[C@@H]3C)C[C@H]2C)[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is PUWSWDPZBXOVMY-BHHRPFDZSA-N. The full InChI is InChI=1S/C21H34O6/c1-8-15(22)20(7)16(23)14(5)21(27-20)13(4)10-19(6,26-21)17-11(2)9-12(3)18(24)25-17/h9,11,13-17,22-23H,8,10H2,1-7H3/t11-,13+,14+,15+,16+,17+,19+,20+,21-/m0/s1.
What are the key properties of (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one?
(2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 382.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2R,3R,4R,5S,7R,9R)-3-hydroxy-2-[(1R)-1-hydroxypropyl]-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 101462360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).