[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate

C22H35NO4 — CID 53495821

IUPAC[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(N)=O)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C22H35NO4/c1-7-20(4)12-16(27-19(23)25)21(5)13(2)8-10-22(14(3)18(20)24)11-9-15(26-6)17(21)22/h7,13-17H,1,8-12H2,2-6H3,(H2,23,25)/t13-,14+,15-,16-,17-,20-,21+,22+/m1/s1
InChIKeyWLHJQJQNWDQHLG-LGEBSIRVSA-N
MW377.53 g/mol
LogP4.10
Rot. Bonds3

About [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate

[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate (PubChem CID 53495821) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate.

Molecular Properties

Compound Name[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
PubChem CID53495821
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
SMILESC=C[C@]1(C)C[C@@H](OC(N)=O)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C22H35NO4/c1-7-20(4)12-16(27-19(23)25)21(5)13(2)8-10-22(14(3)18(20)24)11-9-15(26-6)17(21)22/h7,13-17H,1,8-12H2,2-6H3,(H2,23,25)/t13-,14+,15-,16-,17-,20-,21+,22+/m1/s1
InChIKeyWLHJQJQNWDQHLG-LGEBSIRVSA-N
XLogP4.10
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate with MolForge

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Related Compounds

(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
CID 10276034
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
CID 172809647
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 58306379
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158415711
2-[(2R,4R,7R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]ethyl acetate
CID 158641335
3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
CID 59804774
(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158295540
[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 138747149
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
CID 172710301

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate?
The IUPAC name of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate (CID 53495821) is [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate.
What is the SMILES notation for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate?
The canonical SMILES for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate is C=C[C@]1(C)C[C@@H](OC(N)=O)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O.
What is the InChIKey of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate?
The InChIKey is WLHJQJQNWDQHLG-LGEBSIRVSA-N. The full InChI is InChI=1S/C22H35NO4/c1-7-20(4)12-16(27-19(23)25)21(5)13(2)8-10-22(14(3)18(20)24)11-9-15(26-6)17(21)22/h7,13-17H,1,8-12H2,2-6H3,(H2,23,25)/t13-,14+,15-,16-,17-,20-,21+,22+/m1/s1.
What are the key properties of [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate?
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate has a molecular weight of 377.53 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate is sourced from PubChem (CID 53495821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).