prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate

C29H36N2O7 — CID 6701147

About prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6701147) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6701147
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H36N2O7/c1-2-14-34-28(33)30-24-5-3-4-23(17-24)27-37-25(18-26(38-27)22-8-6-21(20-32)7-9-22)19-31-12-10-29(11-13-31)35-15-16-36-29/h2-9,17,25-27,32H,1,10-16,18-20H2,(H,30,33)/t25-,26+,27+/m1/s1
• InChIKey: RCIGYQTZSKOBGB-PVHODMMVSA-N
• XLogP: 4.30
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 6701147) is prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is RCIGYQTZSKOBGB-PVHODMMVSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-2-14-34-28(33)30-24-5-3-4-23(17-24)27-37-25(18-26(38-27)22-8-6-21(20-32)7-9-22)19-31-12-10-29(11-13-31)35-15-16-36-29/h2-9,17,25-27,32H,1,10-16,18-20H2,(H,30,33)/t25-,26+,27+/m1/s1.

What are the key properties of prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 524.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6701147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).