[(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

About [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

[(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 135192003) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name	[(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID	135192003
Molecular Formula	C25H33NO3
Molecular Weight	395.54 g/mol
Exact Mass	395.25
IUPAC Name	[(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILES	C=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3C(C)C2C2C3CC3OC32)c1
InChI	InChI=1S/C25H33NO3/c1-13(2)15-7-6-8-17(9-15)25(4,5)26-24(27)28-12-16-10-18-14(3)21(16)22-19(18)11-20-23(22)29-20/h6-9,14,16,18-23H,1,10-12H2,2-5H3,(H,26,27)
InChIKey	OUYWTCLKXPNOOD-UHFFFAOYSA-N
XLogP	4.99
TPSA	50.86 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The IUPAC name of [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 135192003) is [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

What is the SMILES notation for [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The canonical SMILES for [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3C(C)C2C2C3CC3OC32)c1.

What is the InChIKey of [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The InChIKey is OUYWTCLKXPNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-13(2)15-7-6-8-17(9-15)25(4,5)26-24(27)28-12-16-10-18-14(3)21(16)22-19(18)11-20-23(22)29-20/h6-9,14,16,18-23H,1,10-12H2,2-5H3,(H,26,27).

What are the key properties of [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

[(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S)-11-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 135192003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).