[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate

C32H36O6 — CID 50903009

IUPAC[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)Cc5cccc6ccccc56)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C32H36O6/c1-18-12-25-30(36,28(18)35)16-20(17-33)13-24-27-29(3,4)31(27,15-19(2)32(24,25)37)38-26(34)14-22-10-7-9-21-8-5-6-11-23(21)22/h5-13,19,24-25,27,33,36-37H,14-17H2,1-4H3/t19-,24+,25-,27-,30-,31+,32-/m1/s1
InChIKeyLRAINPLMZGHVDY-XJHGEDELSA-N
MW516.63 g/mol
LogP3.91
Rot. Bonds4

About [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate

[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate (PubChem CID 50903009) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate
PubChem CID50903009
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Name[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)Cc5cccc6ccccc56)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C32H36O6/c1-18-12-25-30(36,28(18)35)16-20(17-33)13-24-27-29(3,4)31(27,15-19(2)32(24,25)37)38-26(34)14-22-10-7-9-21-8-5-6-11-23(21)22/h5-13,19,24-25,27,33,36-37H,14-17H2,1-4H3/t19-,24+,25-,27-,30-,31+,32-/m1/s1
InChIKeyLRAINPLMZGHVDY-XJHGEDELSA-N
XLogP3.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate?
The IUPAC name of [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate (CID 50903009) is [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)Cc5cccc6ccccc56)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate?
The InChIKey is LRAINPLMZGHVDY-XJHGEDELSA-N. The full InChI is InChI=1S/C32H36O6/c1-18-12-25-30(36,28(18)35)16-20(17-33)13-24-27-29(3,4)31(27,15-19(2)32(24,25)37)38-26(34)14-22-10-7-9-21-8-5-6-11-23(21)22/h5-13,19,24-25,27,33,36-37H,14-17H2,1-4H3/t19-,24+,25-,27-,30-,31+,32-/m1/s1.
What are the key properties of [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate?
[(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate has a molecular weight of 516.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,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-3,8-dienyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 50903009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).