2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate

C23H34O7S — CID 88623122

IUPAC2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C23H34O7S/c1-17-8-10-19(11-9-17)31(24,25)29-13-12-23-22(26-2)14-20(21(30-23)16-28-23)27-15-18-6-4-3-5-7-18/h8-11,18,20-22H,3-7,12-16H2,1-2H3/t20-,21+,22+,23?/m0/s1
InChIKeyHCQPAYAQVXCTLR-PZKXETHGSA-N
MW454.59 g/mol
LogP3.59
Rot. Bonds9

About 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate

2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 88623122) has the molecular formula C23H34O7S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
PubChem CID88623122
Molecular FormulaC23H34O7S
Molecular Weight454.59 g/mol
Exact Mass454.20
IUPAC Name2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C23H34O7S/c1-17-8-10-19(11-9-17)31(24,25)29-13-12-23-22(26-2)14-20(21(30-23)16-28-23)27-15-18-6-4-3-5-7-18/h8-11,18,20-22H,3-7,12-16H2,1-2H3/t20-,21+,22+,23?/m0/s1
InChIKeyHCQPAYAQVXCTLR-PZKXETHGSA-N
XLogP3.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate (CID 88623122) is 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate is CO[C@@H]1C[C@H](OCC2CCCCC2)[C@H]2COC1(CCOS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is HCQPAYAQVXCTLR-PZKXETHGSA-N. The full InChI is InChI=1S/C23H34O7S/c1-17-8-10-19(11-9-17)31(24,25)29-13-12-23-22(26-2)14-20(21(30-23)16-28-23)27-15-18-6-4-3-5-7-18/h8-11,18,20-22H,3-7,12-16H2,1-2H3/t20-,21+,22+,23?/m0/s1.
What are the key properties of 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate?
2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 454.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88623122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).