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

C15H26O5S — CID 100941984

IUPAC(1S,2S,5R,6S,7R,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)[C@H]1CC[C@@](C)(S(=O)(=O)O)[C@@H]1[C@H]2O
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-UJOWSUJOSA-N
MW318.44 g/mol
LogP2.00
Rot. Bonds2

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

(1S,2S,5R,6S,7R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid (PubChem CID 100941984) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R,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,2S,5R,6S,7R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid
PubChem CID100941984
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Name(1S,2S,5R,6S,7R,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)[C@H]1CC[C@@](C)(S(=O)(=O)O)[C@@H]1[C@H]2O
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-UJOWSUJOSA-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'}

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

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Related Compounds

(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
(1S,2S,3R,4S)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 131857462
(1R,2S,3R,4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 124867138
(1R,2R,5R,9Z,11S,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxatricyclo[10.2.1.02,11]pentadec-9-en-6-one
CID 102326041
(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
CID 124674049
(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 130708375
(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163064624
(1R,2S,5S,6S,7R,8S,10S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-7,10-diol
CID 177439801
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
CID 130809034
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
CID 162935678
6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol
CID 85309005

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R,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,2S,5R,6S,7R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid (CID 100941984) is (1S,2S,5R,6S,7R,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,2S,5R,6S,7R,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,2S,5R,6S,7R,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)[C@H]1CC[C@@](C)(S(=O)(=O)O)[C@@H]1[C@H]2O.
What is the InChIKey of (1S,2S,5R,6S,7R,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-UJOWSUJOSA-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,2S,5R,6S,7R,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5-sulfonic acid?
(1S,2S,5R,6S,7R,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,2S,5R,6S,7R,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 100941984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).