[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

C21H35NO3 — CID 98134037

IUPAC[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
SMILESC/C=C/[C@H]1OC[C@@]2(COC(=O)NCCCCC)[C@H](C)[C@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C21H35NO3/c1-6-8-9-11-22-20(23)25-14-21-13-24-18(10-7-2)19(17(21)5)15(3)12-16(21)4/h7,10,12,16-19H,6,8-9,11,13-14H2,1-5H3,(H,22,23)/b10-7+/t16-,17+,18+,19+,21-/m0/s1
InChIKeyCSSJDGXKUUQMTC-ILIVQNJESA-N
MW349.52 g/mol
LogP4.71
Rot. Bonds7

About [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate (PubChem CID 98134037) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate.

Molecular Properties

Compound Name[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
PubChem CID98134037
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
SMILESC/C=C/[C@H]1OC[C@@]2(COC(=O)NCCCCC)[C@H](C)[C@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C21H35NO3/c1-6-8-9-11-22-20(23)25-14-21-13-24-18(10-7-2)19(17(21)5)15(3)12-16(21)4/h7,10,12,16-19H,6,8-9,11,13-14H2,1-5H3,(H,22,23)/b10-7+/t16-,17+,18+,19+,21-/m0/s1
InChIKeyCSSJDGXKUUQMTC-ILIVQNJESA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate with MolForge

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Related Compounds

[(1R,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 11872237
[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 98134018
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-butylcarbamate
CID 3707716
[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 25421607
[(1R,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867458
[(1R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 18397701
[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867914
[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 18397702
[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 7075403
[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6955037
[(1R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 18397682
(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 4518414

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?
The IUPAC name of [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate (CID 98134037) is [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate.
What is the SMILES notation for [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?
The canonical SMILES for [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate is C/C=C/[C@H]1OC[C@@]2(COC(=O)NCCCCC)[C@H](C)[C@H]1C(C)=C[C@@H]2C.
What is the InChIKey of [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?
The InChIKey is CSSJDGXKUUQMTC-ILIVQNJESA-N. The full InChI is InChI=1S/C21H35NO3/c1-6-8-9-11-22-20(23)25-14-21-13-24-18(10-7-2)19(17(21)5)15(3)12-16(21)4/h7,10,12,16-19H,6,8-9,11,13-14H2,1-5H3,(H,22,23)/b10-7+/t16-,17+,18+,19+,21-/m0/s1.
What are the key properties of [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?
[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate has a molecular weight of 349.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate is sourced from PubChem (CID 98134037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).