[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate

C28H34O6 — CID 91037794

IUPAC[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,16-17,20,23,29,32-33H,12-15H2,1-4H3/t16?,17-,20+,23-,26-,27+,28-/m1/s1
InChIKeyVIUDSTMDEFZXNQ-NVCIHPQVSA-N
MW466.57 g/mol
LogP2.75
Rot. Bonds4

About [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate

[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate (PubChem CID 91037794) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate
PubChem CID91037794
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,16-17,20,23,29,32-33H,12-15H2,1-4H3/t16?,17-,20+,23-,26-,27+,28-/m1/s1
InChIKeyVIUDSTMDEFZXNQ-NVCIHPQVSA-N
XLogP2.75
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate?
The IUPAC name of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate (CID 91037794) is [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate.
What is the SMILES notation for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate?
The canonical SMILES for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate is CC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]23O)C1=O.
What is the InChIKey of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate?
The InChIKey is VIUDSTMDEFZXNQ-NVCIHPQVSA-N. The full InChI is InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,16-17,20,23,29,32-33H,12-15H2,1-4H3/t16?,17-,20+,23-,26-,27+,28-/m1/s1.
What are the key properties of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate?
[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate has a molecular weight of 466.57 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] 2-phenylacetate is sourced from PubChem (CID 91037794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).