[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate

C33H40O7 — CID 10875292

IUPAC[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H](C[C@@]132)C4(C)C
InChIInChI=1S/C33H40O7/c1-19-25(36)17-24-18-32-20(2)26(40-27(37)14-13-23-11-9-8-10-12-23)15-16-31(32,7)28(38-21(3)34)29(39-22(4)35)33(19,32)30(24,5)6/h8-14,19,24,26,28-29H,2,15-18H2,1,3-7H3/b14-13+/t19-,24+,26+,28+,29+,31+,32+,33-/m1/s1
InChIKeyCTCUFNSATHDLRX-FPEAYMKVSA-N
MW548.68 g/mol
LogP5.47
Rot. Bonds5

About [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate

[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate (PubChem CID 10875292) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID10875292
Molecular FormulaC33H40O7
Molecular Weight548.68 g/mol
Exact Mass548.28
IUPAC Name[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H](C[C@@]132)C4(C)C
InChIInChI=1S/C33H40O7/c1-19-25(36)17-24-18-32-20(2)26(40-27(37)14-13-23-11-9-8-10-12-23)15-16-31(32,7)28(38-21(3)34)29(39-22(4)35)33(19,32)30(24,5)6/h8-14,19,24,26,28-29H,2,15-18H2,1,3-7H3/b14-13+/t19-,24+,26+,28+,29+,31+,32+,33-/m1/s1
InChIKeyCTCUFNSATHDLRX-FPEAYMKVSA-N
XLogP5.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] 3-phenylprop-2-enoate
CID 163006316
[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
CID 10628733
[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
CID 162982821
(10,13-diacetyloxy-9-hydroxy-3,8,12,15,15-pentamethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 162836207
[(1R,2S,3R,4R,7S,9R,10R,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 100991635
(2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl) 3-phenylprop-2-enoate
CID 85448809
[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162964175
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1R,2R,3R,5S,8R,9R,10S,11S)-2,9,10,13-tetraacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (Z)-3-phenylprop-2-enoate
CID 163054352
[(1S,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 162841399
[(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
CID 162904302
[(1S,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162976157

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate (CID 10875292) is [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H](C[C@@]132)C4(C)C.
What is the InChIKey of [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CTCUFNSATHDLRX-FPEAYMKVSA-N. The full InChI is InChI=1S/C33H40O7/c1-19-25(36)17-24-18-32-20(2)26(40-27(37)14-13-23-11-9-8-10-12-23)15-16-31(32,7)28(38-21(3)34)29(39-22(4)35)33(19,32)30(24,5)6/h8-14,19,24,26,28-29H,2,15-18H2,1,3-7H3/b14-13+/t19-,24+,26+,28+,29+,31+,32+,33-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate has a molecular weight of 548.68 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10875292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).