(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol

C26H36O7 — CID 59616435

IUPAC(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol
SMILESCC1(c2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)C3O)c2)OOC12C1CCCC2C2CCCCC2C1
InChIInChI=1S/C26H36O7/c1-25(16-7-4-9-18(13-16)31-24-23(29)22(28)21(27)14-30-24)26(33-32-25)17-8-5-11-20(26)19-10-3-2-6-15(19)12-17/h4,7,9,13,15,17,19-24,27-29H,2-3,5-6,8,10-12,14H2,1H3/t15?,17?,19?,20?,21-,22+,23?,24+,25?,26?/m1/s1
InChIKeyUKGORAYKDMGFFL-ALJLOQRUSA-N
MW460.57 g/mol
LogP3.05
Rot. Bonds3

About (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol

(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol (PubChem CID 59616435) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol
PubChem CID59616435
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol
SMILESCC1(c2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)C3O)c2)OOC12C1CCCC2C2CCCCC2C1
InChIInChI=1S/C26H36O7/c1-25(16-7-4-9-18(13-16)31-24-23(29)22(28)21(27)14-30-24)26(33-32-25)17-8-5-11-20(26)19-10-3-2-6-15(19)12-17/h4,7,9,13,15,17,19-24,27-29H,2-3,5-6,8,10-12,14H2,1H3/t15?,17?,19?,20?,21-,22+,23?,24+,25?,26?/m1/s1
InChIKeyUKGORAYKDMGFFL-ALJLOQRUSA-N
XLogP3.05
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol (CID 59616435) is (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol is CC1(c2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)C3O)c2)OOC12C1CCCC2C2CCCCC2C1.
What is the InChIKey of (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol?
The InChIKey is UKGORAYKDMGFFL-ALJLOQRUSA-N. The full InChI is InChI=1S/C26H36O7/c1-25(16-7-4-9-18(13-16)31-24-23(29)22(28)21(27)14-30-24)26(33-32-25)17-8-5-11-20(26)19-10-3-2-6-15(19)12-17/h4,7,9,13,15,17,19-24,27-29H,2-3,5-6,8,10-12,14H2,1H3/t15?,17?,19?,20?,21-,22+,23?,24+,25?,26?/m1/s1.
What are the key properties of (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol?
(2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol has a molecular weight of 460.57 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[3-(3-methylspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridecane]-3-yl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 59616435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).