[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate

C29H32O6 — CID 132606866

IUPAC[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
InChIKeyCZGDVPSYIOJAFZ-FJHPCSMZSA-N
MW476.57 g/mol
LogP3.45
Rot. Bonds3

About [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate

[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate (PubChem CID 132606866) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate
PubChem CID132606866
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
InChIKeyCZGDVPSYIOJAFZ-FJHPCSMZSA-N
XLogP3.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate (CID 132606866) is [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate is C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2.
What is the InChIKey of [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is CZGDVPSYIOJAFZ-FJHPCSMZSA-N. The full InChI is InChI=1S/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1.
What are the key properties of [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate?
[(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-18-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 132606866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).