[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

C20H27NO3 — CID 50897971

IUPAC[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
SMILESCC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](C)[C@H]1[C@H]2C
InChIInChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)/t14-,15+,16-,18+,20-/m0/s1
InChIKeyKPUIORAMYKZOGW-BHZSWEIISA-N
MW329.44 g/mol
LogP4.49
Rot. Bonds3

About [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate (PubChem CID 50897971) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
PubChem CID50897971
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
SMILESCC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](C)[C@H]1[C@H]2C
InChIInChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)/t14-,15+,16-,18+,20-/m0/s1
InChIKeyKPUIORAMYKZOGW-BHZSWEIISA-N
XLogP4.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
CID 98094985
[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 98134297
[(1R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 18397701
[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7077121
[(1R,4S,5S,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 11870655
[(1R,4S,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
[(1R,4R,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ylacetate
CID 7076450
[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 98462885
[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11872757
[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
CID 3648664
[(1R,4R,5R,8R,9R)-4-(bromomethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98134144
[(1R,4R,5R,8R,9S)-4-(4-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 99642716

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?
The IUPAC name of [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate (CID 50897971) is [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate is CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](C)[C@H]1[C@H]2C.
What is the InChIKey of [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?
The InChIKey is KPUIORAMYKZOGW-BHZSWEIISA-N. The full InChI is InChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)/t14-,15+,16-,18+,20-/m0/s1.
What are the key properties of [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?
[(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate has a molecular weight of 329.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,8S,9R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 50897971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).