[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate

C22H32O3 — CID 102338404

IUPAC[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate
SMILESC=C[C@]1(C)C[C@@H]2[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@]243)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-7-19(5)12-16-20(6)13(2)8-10-21(11-9-17(24)22(16,20)21)14(3)18(19)25-15(4)23/h7,13-14,16,18H,1,8-12H2,2-6H3/t13-,14+,16-,18+,19-,20+,21+,22+/m1/s1
InChIKeyJUHNVEQNLVTDDC-TXQMHFFJSA-N
MW344.50 g/mol
LogP4.55
Rot. Bonds2

About [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate

[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate (PubChem CID 102338404) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate
PubChem CID102338404
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate
SMILESC=C[C@]1(C)C[C@@H]2[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@]243)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O3/c1-7-19(5)12-16-20(6)13(2)8-10-21(11-9-17(24)22(16,20)21)14(3)18(19)25-15(4)23/h7,13-14,16,18H,1,8-12H2,2-6H3/t13-,14+,16-,18+,19-,20+,21+,22+/m1/s1
InChIKeyJUHNVEQNLVTDDC-TXQMHFFJSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate with MolForge

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Related Compounds

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4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
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CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
CID 162879921
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
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CID 164791033
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-[2-(2-methylsulfanylethylamino)-3,4-dioxocyclobuten-1-yl]thiomorpholin-3-yl]methylsulfanyl]acetate
CID 72943610
[(1S,2R,3S,4S,6R,7R,8R,12R)-4-ethenyl-3-hydroxy-2,4,7,12-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
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[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate
CID 10407414

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate?
The IUPAC name of [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate (CID 102338404) is [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate.
What is the SMILES notation for [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate?
The canonical SMILES for [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate is C=C[C@]1(C)C[C@@H]2[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@]243)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate?
The InChIKey is JUHNVEQNLVTDDC-TXQMHFFJSA-N. The full InChI is InChI=1S/C22H32O3/c1-7-19(5)12-16-20(6)13(2)8-10-21(11-9-17(24)22(16,20)21)14(3)18(19)25-15(4)23/h7,13-14,16,18H,1,8-12H2,2-6H3/t13-,14+,16-,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate?
[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate is sourced from PubChem (CID 102338404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).