benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

C32H42N2O10 — CID 155887637

IUPACbenzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/2C16H21NO5/c2*1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h2*3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t2*11-,12+,13+,14-/m11/s1
InChIKeyNZWQSYTXYZYUNP-QONRVRNRSA-N
MW614.69 g/mol
LogP3.13
Rot. Bonds6

About benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate

benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (PubChem CID 155887637) has the molecular formula C32H42N2O10 and a molecular weight of 614.69 g/mol. Its IUPAC name is benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
PubChem CID155887637
Molecular FormulaC32H42N2O10
Molecular Weight614.69 g/mol
Exact Mass614.28
IUPAC Namebenzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/2C16H21NO5/c2*1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h2*3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t2*11-,12+,13+,14-/m11/s1
InChIKeyNZWQSYTXYZYUNP-QONRVRNRSA-N
XLogP3.13
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate (CID 155887637) is benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
The InChIKey is NZWQSYTXYZYUNP-QONRVRNRSA-N. The full InChI is InChI=1S/2C16H21NO5/c2*1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h2*3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t2*11-,12+,13+,14-/m11/s1.
What are the key properties of benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate?
benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate has a molecular weight of 614.69 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 155887637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).