[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate

C32H34O3S — CID 10929175

IUPAC[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C32H34O3S/c1-20(2)24-15-12-21(3)18-29(24)36-19-30(34)35-28-17-14-23-9-5-7-11-26(23)32(28)31-25-10-6-4-8-22(25)13-16-27(31)33/h4-11,13-14,16-17,20-21,24,29,33H,12,15,18-19H2,1-3H3/t21-,24+,29+/m1/s1
InChIKeyYBBCMVHOWFEXDT-JICQUXPRSA-N
MW498.69 g/mol
LogP8.47
Rot. Bonds6

About [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate

[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate (PubChem CID 10929175) has the molecular formula C32H34O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate
PubChem CID10929175
Molecular FormulaC32H34O3S
Molecular Weight498.69 g/mol
Exact Mass498.22
IUPAC Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C32H34O3S/c1-20(2)24-15-12-21(3)18-29(24)36-19-30(34)35-28-17-14-23-9-5-7-11-26(23)32(28)31-25-10-6-4-8-22(25)13-16-27(31)33/h4-11,13-14,16-17,20-21,24,29,33H,12,15,18-19H2,1-3H3/t21-,24+,29+/m1/s1
InChIKeyYBBCMVHOWFEXDT-JICQUXPRSA-N
XLogP8.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
CID 14362627
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
CID 170995164
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
CID 46184796
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
CID 11060399
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-phenylbutanoate
CID 14362613
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
13-(5-methyl-2-propan-2-ylcyclohexyl)oxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 14545547
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate
CID 11467547
CID 58090275
CID 58090275

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate?
The IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate (CID 10929175) is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate.
What is the SMILES notation for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate?
The canonical SMILES for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.
What is the InChIKey of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate?
The InChIKey is YBBCMVHOWFEXDT-JICQUXPRSA-N. The full InChI is InChI=1S/C32H34O3S/c1-20(2)24-15-12-21(3)18-29(24)36-19-30(34)35-28-17-14-23-9-5-7-11-26(23)32(28)31-25-10-6-4-8-22(25)13-16-27(31)33/h4-11,13-14,16-17,20-21,24,29,33H,12,15,18-19H2,1-3H3/t21-,24+,29+/m1/s1.
What are the key properties of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate?
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate has a molecular weight of 498.69 g/mol, XLogP of 8.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 10929175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).