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

C10H10O4 — CID 163042385

IUPAC(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
SMILESOc1cccc2c1[C@@H](O)[C@H]1O[C@H]1[C@H]2O
InChIInChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m0/s1
InChIKeyGUCDQYRLEPKXBP-QCLAVDOMSA-N
MW194.19 g/mol
LogP0.24
Rot. Bonds

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

(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol (PubChem CID 163042385) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol.

Molecular Properties

Compound Name(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
PubChem CID163042385
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol
SMILESOc1cccc2c1[C@@H](O)[C@H]1O[C@H]1[C@H]2O
InChIInChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m0/s1
InChIKeyGUCDQYRLEPKXBP-QCLAVDOMSA-N
XLogP0.24
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate
CID 101352865
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,10-diol
CID 102091760
(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol
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CID 45117222
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CID 98543355
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CID 71345506
(4bR,8aS)-4b,5,6,7,8,8a-hexahydrobiphenylen-1-ol
CID 71407755
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
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(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 91827184

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol?
The IUPAC name of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol (CID 163042385) is (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol.
What is the SMILES notation for (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol?
The canonical SMILES for (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol is Oc1cccc2c1[C@@H](O)[C@H]1O[C@H]1[C@H]2O.
What is the InChIKey of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol?
The InChIKey is GUCDQYRLEPKXBP-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m0/s1.
What are the key properties of (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol?
(1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol has a molecular weight of 194.19 g/mol, XLogP of 0.24, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7S,7aS)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol is sourced from PubChem (CID 163042385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).