(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol

C16H22O5S — CID 10592240

IUPAC(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESC[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-15(17)9-8-12-10-14(15)20-21-16(12,2)11-22(18,19)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
InChIKeyPFAJNVCFGCXGRB-QCEMKRCNSA-N
MW326.41 g/mol
LogP2.10
Rot. Bonds3

About (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol

(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (PubChem CID 10592240) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.

Molecular Properties

Compound Name(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
PubChem CID10592240
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESC[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-15(17)9-8-12-10-14(15)20-21-16(12,2)11-22(18,19)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
InChIKeyPFAJNVCFGCXGRB-QCEMKRCNSA-N
XLogP2.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The IUPAC name of (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (CID 10592240) is (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.
What is the SMILES notation for (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The canonical SMILES for (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The InChIKey is PFAJNVCFGCXGRB-QCEMKRCNSA-N. The full InChI is InChI=1S/C16H22O5S/c1-15(17)9-8-12-10-14(15)20-21-16(12,2)11-22(18,19)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1.
What are the key properties of (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
(1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol has a molecular weight of 326.41 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is sourced from PubChem (CID 10592240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).