(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane

C28H30O6S2 — CID 124921963

IUPAC(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
SMILESO=S(=O)(CCC1[C@@H]2C3C4[C@@H](C(CCS(=O)(=O)c5ccccc5)[C@@H]3[C@@H]3O[C@H]23)[C@@H]2O[C@H]2[C@@H]14)c1ccccc1
InChIInChI=1S/C28H30O6S2/c29-35(30,15-7-3-1-4-8-15)13-11-17-19-23-21(27-25(19)33-27)18(22-24(23)20(17)26-28(22)34-26)12-14-36(31,32)16-9-5-2-6-10-16/h1-10,17-28H,11-14H2/t17?,18?,19-,20+,21+,22-,23?,24?,25-,26-,27+,28-/m0/s1
InChIKeyRDAHWXUZEXQKRR-KXEWWJPOSA-N
MW526.68 g/mol
LogP3.23
Rot. Bonds8

About (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane

(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane (PubChem CID 124921963) has the molecular formula C28H30O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane.

Molecular Properties

Compound Name(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
PubChem CID124921963
Molecular FormulaC28H30O6S2
Molecular Weight526.68 g/mol
Exact Mass526.15
IUPAC Name(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
SMILESO=S(=O)(CCC1[C@@H]2C3C4[C@@H](C(CCS(=O)(=O)c5ccccc5)[C@@H]3[C@@H]3O[C@H]23)[C@@H]2O[C@H]2[C@@H]14)c1ccccc1
InChIInChI=1S/C28H30O6S2/c29-35(30,15-7-3-1-4-8-15)13-11-17-19-23-21(27-25(19)33-27)18(22-24(23)20(17)26-28(22)34-26)12-14-36(31,32)16-9-5-2-6-10-16/h1-10,17-28H,11-14H2/t17?,18?,19-,20+,21+,22-,23?,24?,25-,26-,27+,28-/m0/s1
InChIKeyRDAHWXUZEXQKRR-KXEWWJPOSA-N
XLogP3.23
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane with MolForge

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Related Compounds

(1R,2R,4R,5R,7S,8S,10R,11S)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane?
The IUPAC name of (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane (CID 124921963) is (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane.
What is the SMILES notation for (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane?
The canonical SMILES for (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane is O=S(=O)(CCC1[C@@H]2C3C4[C@@H](C(CCS(=O)(=O)c5ccccc5)[C@@H]3[C@@H]3O[C@H]23)[C@@H]2O[C@H]2[C@@H]14)c1ccccc1.
What is the InChIKey of (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane?
The InChIKey is RDAHWXUZEXQKRR-KXEWWJPOSA-N. The full InChI is InChI=1S/C28H30O6S2/c29-35(30,15-7-3-1-4-8-15)13-11-17-19-23-21(27-25(19)33-27)18(22-24(23)20(17)26-28(22)34-26)12-14-36(31,32)16-9-5-2-6-10-16/h1-10,17-28H,11-14H2/t17?,18?,19-,20+,21+,22-,23?,24?,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane?
(1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane has a molecular weight of 526.68 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,7S,8S,10S,11R)-6,14-bis[2-(benzenesulfonyl)ethyl]-3,9-dioxahexacyclo[9.2.1.02,4.05,13.07,12.08,10]tetradecane is sourced from PubChem (CID 124921963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).