[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate

C31H38O6 — CID 137401978

IUPAC[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
SMILESCC1CC[C@@H]2C1[C@H](OC(=O)c1ccc3ccccc3c1)[C@]1(C3CCCCC3)C[C@@H](OC(=O)CO)[C@@]2(C)O1
InChIInChI=1S/C31H38O6/c1-19-12-15-24-27(19)28(36-29(34)22-14-13-20-8-6-7-9-21(20)16-22)31(23-10-4-3-5-11-23)17-25(30(24,2)37-31)35-26(33)18-32/h6-9,13-14,16,19,23-25,27-28,32H,3-5,10-12,15,17-18H2,1-2H3/t19?,24-,25-,27?,28+,30+,31-/m1/s1
InChIKeyIDLVJHYEYXKECJ-ACMFUUDPSA-N
MW506.64 g/mol
LogP5.44
Rot. Bonds5

About [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate

[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate (PubChem CID 137401978) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
PubChem CID137401978
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
SMILESCC1CC[C@@H]2C1[C@H](OC(=O)c1ccc3ccccc3c1)[C@]1(C3CCCCC3)C[C@@H](OC(=O)CO)[C@@]2(C)O1
InChIInChI=1S/C31H38O6/c1-19-12-15-24-27(19)28(36-29(34)22-14-13-20-8-6-7-9-21(20)16-22)31(23-10-4-3-5-11-23)17-25(30(24,2)37-31)35-26(33)18-32/h6-9,13-14,16,19,23-25,27-28,32H,3-5,10-12,15,17-18H2,1-2H3/t19?,24-,25-,27?,28+,30+,31-/m1/s1
InChIKeyIDLVJHYEYXKECJ-ACMFUUDPSA-N
XLogP5.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate with MolForge

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Related Compounds

[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
CID 137401720
[8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 137401966
(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
CID 134467076
[(1S,2R,5S,6S,7R,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 162865883
(1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate
CID 89472443
[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
CID 118301998
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 123175221
[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
CID 155815100
[(1R,2S,4R,5R,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] naphthalene-2-carboxylate
CID 155924034
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
[(1S,2S,6R,7R)-10-ethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-10-yl] naphthalene-2-carboxylate
CID 100924372

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The IUPAC name of [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate (CID 137401978) is [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate is CC1CC[C@@H]2C1[C@H](OC(=O)c1ccc3ccccc3c1)[C@]1(C3CCCCC3)C[C@@H](OC(=O)CO)[C@@]2(C)O1.
What is the InChIKey of [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The InChIKey is IDLVJHYEYXKECJ-ACMFUUDPSA-N. The full InChI is InChI=1S/C31H38O6/c1-19-12-15-24-27(19)28(36-29(34)22-14-13-20-8-6-7-9-21(20)16-22)31(23-10-4-3-5-11-23)17-25(30(24,2)37-31)35-26(33)18-32/h6-9,13-14,16,19,23-25,27-28,32H,3-5,10-12,15,17-18H2,1-2H3/t19?,24-,25-,27?,28+,30+,31-/m1/s1.
What are the key properties of [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 137401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).