benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate

C25H37NO9 — CID 67938789

IUPACbenzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H37NO9/c1-23(2)31-14-18(32-23)20-21-19(33-24(3,4)34-21)17(25(29,15-27)35-20)11-8-12-26-22(28)30-13-16-9-6-5-7-10-16/h5-7,9-10,17-21,27,29H,8,11-15H2,1-4H3,(H,26,28)/t17?,18-,19-,20-,21-,25+/m1/s1
InChIKeyMAOFYHPYFKNHAE-DDBUWETJSA-N
MW495.57 g/mol
LogP2.06
Rot. Bonds8

About benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate

benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate (PubChem CID 67938789) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
PubChem CID67938789
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Namebenzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H37NO9/c1-23(2)31-14-18(32-23)20-21-19(33-24(3,4)34-21)17(25(29,15-27)35-20)11-8-12-26-22(28)30-13-16-9-6-5-7-10-16/h5-7,9-10,17-21,27,29H,8,11-15H2,1-4H3,(H,26,28)/t17?,18-,19-,20-,21-,25+/m1/s1
InChIKeyMAOFYHPYFKNHAE-DDBUWETJSA-N
XLogP2.06
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate (CID 67938789) is benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@@](O)(CO)C(CCCNC(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
The InChIKey is MAOFYHPYFKNHAE-DDBUWETJSA-N. The full InChI is InChI=1S/C25H37NO9/c1-23(2)31-14-18(32-23)20-21-19(33-24(3,4)34-21)17(25(29,15-27)35-20)11-8-12-26-22(28)30-13-16-9-6-5-7-10-16/h5-7,9-10,17-21,27,29H,8,11-15H2,1-4H3,(H,26,28)/t17?,18-,19-,20-,21-,25+/m1/s1.
What are the key properties of benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate?
benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate has a molecular weight of 495.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate is sourced from PubChem (CID 67938789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).