[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid

C10H17NO6 — CID 174220042

IUPAC[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO
InChIInChI=1S/C10H17NO6/c1-10(2)16-7-5(11-9(13)14)4-15-6(3-12)8(7)17-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+,8-/m0/s1
InChIKeyTZQOMZZNXFZWNJ-OSMVPFSASA-N
MW247.25 g/mol
LogP-0.47
Rot. Bonds2

About [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid

[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid (PubChem CID 174220042) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
PubChem CID174220042
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO
InChIInChI=1S/C10H17NO6/c1-10(2)16-7-5(11-9(13)14)4-15-6(3-12)8(7)17-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+,8-/m0/s1
InChIKeyTZQOMZZNXFZWNJ-OSMVPFSASA-N
XLogP-0.47
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The IUPAC name of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid (CID 174220042) is [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid.
What is the SMILES notation for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The canonical SMILES for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO.
What is the InChIKey of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The InChIKey is TZQOMZZNXFZWNJ-OSMVPFSASA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2)16-7-5(11-9(13)14)4-15-6(3-12)8(7)17-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+,8-/m0/s1.
What are the key properties of [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid has a molecular weight of 247.25 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid is sourced from PubChem (CID 174220042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).