(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol

C16H26O5 — CID 85472854

IUPAC(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol
SMILESC=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@@H](O)[C@@H](O)CC(C)[C@]1(C)[C@H]2O
InChIInChI=1S/C16H26O5/c1-8-5-11(17)12(18)10-6-16(13(19)15(8,10)3)9(2)7-21-14(16)20-4/h8,10-14,17-19H,2,5-7H2,1,3-4H3/t8?,10-,11+,12-,13-,14-,15+,16-/m1/s1
InChIKeyIGDWQEANKHRJCK-WPBAQBQFSA-N
MW298.38 g/mol
LogP0.68
Rot. Bonds1

About (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol

(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol (PubChem CID 85472854) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol.

Molecular Properties

Compound Name(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol
PubChem CID85472854
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol
SMILESC=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@@H](O)[C@@H](O)CC(C)[C@]1(C)[C@H]2O
InChIInChI=1S/C16H26O5/c1-8-5-11(17)12(18)10-6-16(13(19)15(8,10)3)9(2)7-21-14(16)20-4/h8,10-14,17-19H,2,5-7H2,1,3-4H3/t8?,10-,11+,12-,13-,14-,15+,16-/m1/s1
InChIKeyIGDWQEANKHRJCK-WPBAQBQFSA-N
XLogP0.68
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol?
The IUPAC name of (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol (CID 85472854) is (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol.
What is the SMILES notation for (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol?
The canonical SMILES for (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol is C=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@@H](O)[C@@H](O)CC(C)[C@]1(C)[C@H]2O.
What is the InChIKey of (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol?
The InChIKey is IGDWQEANKHRJCK-WPBAQBQFSA-N. The full InChI is InChI=1S/C16H26O5/c1-8-5-11(17)12(18)10-6-16(13(19)15(8,10)3)9(2)7-21-14(16)20-4/h8,10-14,17-19H,2,5-7H2,1,3-4H3/t8?,10-,11+,12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol?
(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol has a molecular weight of 298.38 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol is sourced from PubChem (CID 85472854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).