(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

C19H28O6 — CID 24982849

IUPAC(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1O[C@@H]2O[C@](O[C@H](C)CC[C@@H](C)O)(c3ccccc3)O[C@@H]2C[C@H]1O
InChIInChI=1S/C19H28O6/c1-12(20)9-10-13(2)23-19(15-7-5-4-6-8-15)24-17-11-16(21)14(3)22-18(17)25-19/h4-8,12-14,16-18,20-21H,9-11H2,1-3H3/t12-,13-,14?,16-,17-,18-,19+/m1/s1
InChIKeyWWMQSNWZYMIALE-UZFWHCTISA-N
MW352.43 g/mol
LogP2.27
Rot. Bonds6

About (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (PubChem CID 24982849) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.

Molecular Properties

Compound Name(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
PubChem CID24982849
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1O[C@@H]2O[C@](O[C@H](C)CC[C@@H](C)O)(c3ccccc3)O[C@@H]2C[C@H]1O
InChIInChI=1S/C19H28O6/c1-12(20)9-10-13(2)23-19(15-7-5-4-6-8-15)24-17-11-16(21)14(3)22-18(17)25-19/h4-8,12-14,16-18,20-21H,9-11H2,1-3H3/t12-,13-,14?,16-,17-,18-,19+/m1/s1
InChIKeyWWMQSNWZYMIALE-UZFWHCTISA-N
XLogP2.27
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The IUPAC name of (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (CID 24982849) is (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.
What is the SMILES notation for (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The canonical SMILES for (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is CC1O[C@@H]2O[C@](O[C@H](C)CC[C@@H](C)O)(c3ccccc3)O[C@@H]2C[C@H]1O.
What is the InChIKey of (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The InChIKey is WWMQSNWZYMIALE-UZFWHCTISA-N. The full InChI is InChI=1S/C19H28O6/c1-12(20)9-10-13(2)23-19(15-7-5-4-6-8-15)24-17-11-16(21)14(3)22-18(17)25-19/h4-8,12-14,16-18,20-21H,9-11H2,1-3H3/t12-,13-,14?,16-,17-,18-,19+/m1/s1.
What are the key properties of (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol has a molecular weight of 352.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is sourced from PubChem (CID 24982849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).