(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol

C17H16O4 — CID 101352862

IUPAC(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol
SMILESO[C@@H]1c2cccc(OCc3ccccc3)c2[C@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C17H16O4/c18-14-11-7-4-8-12(13(11)15(19)17-16(14)21-17)20-9-10-5-2-1-3-6-10/h1-8,14-19H,9H2/t14-,15+,16-,17+/m1/s1
InChIKeyPAQGTPQSMMFRLA-TWMKSMIVSA-N
MW284.31 g/mol
LogP2.11
Rot. Bonds3

About (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol

(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol (PubChem CID 101352862) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol.

Molecular Properties

Compound Name(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol
PubChem CID101352862
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol
SMILESO[C@@H]1c2cccc(OCc3ccccc3)c2[C@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C17H16O4/c18-14-11-7-4-8-12(13(11)15(19)17-16(14)21-17)20-9-10-5-2-1-3-6-10/h1-8,14-19H,9H2/t14-,15+,16-,17+/m1/s1
InChIKeyPAQGTPQSMMFRLA-TWMKSMIVSA-N
XLogP2.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol?
The IUPAC name of (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol (CID 101352862) is (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol.
What is the SMILES notation for (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol?
The canonical SMILES for (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol is O[C@@H]1c2cccc(OCc3ccccc3)c2[C@H](O)[C@@H]2O[C@@H]21.
What is the InChIKey of (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol?
The InChIKey is PAQGTPQSMMFRLA-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H16O4/c18-14-11-7-4-8-12(13(11)15(19)17-16(14)21-17)20-9-10-5-2-1-3-6-10/h1-8,14-19H,9H2/t14-,15+,16-,17+/m1/s1.
What are the key properties of (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol?
(1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol has a molecular weight of 284.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7R,7aR)-3-phenylmethoxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol is sourced from PubChem (CID 101352862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).