[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate

C29H38O7 — CID 71725861

IUPAC[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23-,24+,27-,28+,29+/m0/s1
InChIKeyUDXSXHYSRRZEGW-FAULOMDSSA-N
MW498.62 g/mol
LogP2.90
Rot. Bonds3

About [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate

[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate (PubChem CID 71725861) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
PubChem CID71725861
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23-,24+,27-,28+,29+/m0/s1
InChIKeyUDXSXHYSRRZEGW-FAULOMDSSA-N
XLogP2.90
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

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[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate (CID 71725861) is [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate is C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is UDXSXHYSRRZEGW-FAULOMDSSA-N. The full InChI is InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23-,24+,27-,28+,29+/m0/s1.
What are the key properties of [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate?
[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 498.62 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 71725861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).