(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid

C15H26O5S — CID 71461607

IUPAC(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid
SMILESCC(C)[C@]12CC[C@](C)(O1)C1CC[C@](C)(S(=O)(=O)O)C1C2O
InChIInChI=1S/C15H26O5S/c1-9(2)15-8-7-13(3,20-15)10-5-6-14(4,21(17,18)19)11(10)12(15)16/h9-12,16H,5-8H2,1-4H3,(H,17,18,19)/t10?,11?,12?,13-,14-,15-/m0/s1
InChIKeyPBDNFCSOADCJKH-KTCXKQTNSA-N
MW318.44 g/mol
LogP2.00
Rot. Bonds2

About (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid

(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid (PubChem CID 71461607) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid.

Molecular Properties

Compound Name(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid
PubChem CID71461607
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Name(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid
SMILESCC(C)[C@]12CC[C@](C)(O1)C1CC[C@](C)(S(=O)(=O)O)C1C2O
InChIInChI=1S/C15H26O5S/c1-9(2)15-8-7-13(3,20-15)10-5-6-14(4,21(17,18)19)11(10)12(15)16/h9-12,16H,5-8H2,1-4H3,(H,17,18,19)/t10?,11?,12?,13-,14-,15-/m0/s1
InChIKeyPBDNFCSOADCJKH-KTCXKQTNSA-N
XLogP2.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid?
The IUPAC name of (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid (CID 71461607) is (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid.
What is the SMILES notation for (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid?
The canonical SMILES for (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid is CC(C)[C@]12CC[C@](C)(O1)C1CC[C@](C)(S(=O)(=O)O)C1C2O.
What is the InChIKey of (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid?
The InChIKey is PBDNFCSOADCJKH-KTCXKQTNSA-N. The full InChI is InChI=1S/C15H26O5S/c1-9(2)15-8-7-13(3,20-15)10-5-6-14(4,21(17,18)19)11(10)12(15)16/h9-12,16H,5-8H2,1-4H3,(H,17,18,19)/t10?,11?,12?,13-,14-,15-/m0/s1.
What are the key properties of (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid?
(1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid has a molecular weight of 318.44 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid is sourced from PubChem (CID 71461607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).