[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

C33H42O7 — CID 23628285

IUPAC[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H42O7/c1-19-17-26(40-27(37)14-13-23-11-9-8-10-12-23)30-31(39-22(4)35)29-20(2)25(38-21(3)34)15-16-33(29,7)18-24(36)28(19)32(30,5)6/h8-14,24-26,29-31,36H,2,15-18H2,1,3-7H3/b14-13+/t24-,25-,26-,29-,30-,31-,33-/m0/s1
InChIKeyBWPVIVJKYBUOIZ-HFCQRPHLSA-N
MW550.69 g/mol
LogP5.57
Rot. Bonds5

About [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 23628285) has the molecular formula C33H42O7 and a molecular weight of 550.69 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID23628285
Molecular FormulaC33H42O7
Molecular Weight550.69 g/mol
Exact Mass550.29
IUPAC Name[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H42O7/c1-19-17-26(40-27(37)14-13-23-11-9-8-10-12-23)30-31(39-22(4)35)29-20(2)25(38-21(3)34)15-16-33(29,7)18-24(36)28(19)32(30,5)6/h8-14,24-26,29-31,36H,2,15-18H2,1,3-7H3/b14-13+/t24-,25-,26-,29-,30-,31-,33-/m0/s1
InChIKeyBWPVIVJKYBUOIZ-HFCQRPHLSA-N
XLogP5.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
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 [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (CID 23628285) is [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BWPVIVJKYBUOIZ-HFCQRPHLSA-N. The full InChI is InChI=1S/C33H42O7/c1-19-17-26(40-27(37)14-13-23-11-9-8-10-12-23)30-31(39-22(4)35)29-20(2)25(38-21(3)34)15-16-33(29,7)18-24(36)28(19)32(30,5)6/h8-14,24-26,29-31,36H,2,15-18H2,1,3-7H3/b14-13+/t24-,25-,26-,29-,30-,31-,33-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 550.69 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23628285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).