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

C16H26O4 — CID 85472730

IUPAC(1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol
SMILESC=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@H](O)CCC(C)[C@]1(C)[C@H]2O
InChIInChI=1S/C16H26O4/c1-9-5-6-12(17)11-7-16(13(18)15(9,11)3)10(2)8-20-14(16)19-4/h9,11-14,17-18H,2,5-8H2,1,3-4H3/t9?,11-,12-,13-,14-,15+,16-/m1/s1
InChIKeyWDTDYNJCAHDRMC-SGNAENBDSA-N
MW282.38 g/mol
LogP1.71
Rot. Bonds1

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

(1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol (PubChem CID 85472730) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol.

Molecular Properties

Compound Name(1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol
PubChem CID85472730
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol
SMILESC=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@H](O)CCC(C)[C@]1(C)[C@H]2O
InChIInChI=1S/C16H26O4/c1-9-5-6-12(17)11-7-16(13(18)15(9,11)3)10(2)8-20-14(16)19-4/h9,11-14,17-18H,2,5-8H2,1,3-4H3/t9?,11-,12-,13-,14-,15+,16-/m1/s1
InChIKeyWDTDYNJCAHDRMC-SGNAENBDSA-N
XLogP1.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol?
The IUPAC name of (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol (CID 85472730) is (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol.
What is the SMILES notation for (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol?
The canonical SMILES for (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol is C=C1CO[C@@H](OC)[C@]12C[C@@H]1[C@H](O)CCC(C)[C@]1(C)[C@H]2O.
What is the InChIKey of (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol?
The InChIKey is WDTDYNJCAHDRMC-SGNAENBDSA-N. The full InChI is InChI=1S/C16H26O4/c1-9-5-6-12(17)11-7-16(13(18)15(9,11)3)10(2)8-20-14(16)19-4/h9,11-14,17-18H,2,5-8H2,1,3-4H3/t9?,11-,12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol?
(1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol has a molecular weight of 282.38 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,2'R,3aS,4R,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4-diol is sourced from PubChem (CID 85472730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).