(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol

C21H16O5 — CID 10545650

IUPAC(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol
SMILESCOc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C21H16O5/c1-23-13-8-4-7-12-17(13)18(22)19-20(24-19)21(12)25-14-9-2-5-11-6-3-10-15(26-21)16(11)14/h2-10,18-20,22H,1H3/t18-,19-,20-/m1/s1
InChIKeyQPGPEPHEIYASCM-VAMGGRTRSA-N
MW348.35 g/mol
LogP3.29
Rot. Bonds1

About (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol

(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol (PubChem CID 10545650) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol.

Molecular Properties

Compound Name(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol
PubChem CID10545650
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol
SMILESCOc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C21H16O5/c1-23-13-8-4-7-12-17(13)18(22)19-20(24-19)21(12)25-14-9-2-5-11-6-3-10-15(26-21)16(11)14/h2-10,18-20,22H,1H3/t18-,19-,20-/m1/s1
InChIKeyQPGPEPHEIYASCM-VAMGGRTRSA-N
XLogP3.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol with MolForge

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Related Compounds

(1'aR,2'S,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol
CID 3010883
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CID 10925545
3-[2-hydroxyethyl(methyl)amino]-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 82187507
5-methoxy-2,2-dimethyl-3-pyrrolidin-1-yl-3,4-dihydrochromen-4-ol
CID 82187518
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
CID 132937020
CID 132937020
CID 132600298
CID 132600298
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(1'S,2'S,3'S,5'S,7'R)-2'-hydroxy-2'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8',11'-dione
CID 162920945
3-[2-hydroxyethyl(methyl)amino]-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 82187420
(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14561850

Frequently Asked Questions

What is the IUPAC name of (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol?
The IUPAC name of (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol (CID 10545650) is (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol.
What is the SMILES notation for (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol?
The canonical SMILES for (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol is COc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1.
What is the InChIKey of (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol?
The InChIKey is QPGPEPHEIYASCM-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H16O5/c1-23-13-8-4-7-12-17(13)18(22)19-20(24-19)21(12)25-14-9-2-5-11-6-3-10-15(26-21)16(11)14/h2-10,18-20,22H,1H3/t18-,19-,20-/m1/s1.
What are the key properties of (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol?
(1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol has a molecular weight of 348.35 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'aR,2'R,7'aR)-3'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2'-ol is sourced from PubChem (CID 10545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).