(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one

C30H48O9Si — CID 11307746

IUPAC(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](O[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@@H]2[C@@H]2COC3(CCCCC3)O2)C=CC1=O
InChIInChI=1S/C30H48O9Si/c1-28(2,3)40(4,5)33-19-21-20(31)12-13-23(34-21)35-25-24(22-18-32-29(37-22)14-8-6-9-15-29)36-27-26(25)38-30(39-27)16-10-7-11-17-30/h12-13,21-27H,6-11,14-19H2,1-5H3/t21-,22-,23-,24+,25-,26+,27+/m0/s1
InChIKeyGQGAKPZSSNSBIK-XWZNWGOFSA-N
MW580.79 g/mol
LogP5.12
Rot. Bonds6

About (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one

(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one (PubChem CID 11307746) has the molecular formula C30H48O9Si and a molecular weight of 580.79 g/mol. Its IUPAC name is (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one.

Molecular Properties

Compound Name(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one
PubChem CID11307746
Molecular FormulaC30H48O9Si
Molecular Weight580.79 g/mol
Exact Mass580.31
IUPAC Name(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](O[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@@H]2[C@@H]2COC3(CCCCC3)O2)C=CC1=O
InChIInChI=1S/C30H48O9Si/c1-28(2,3)40(4,5)33-19-21-20(31)12-13-23(34-21)35-25-24(22-18-32-29(37-22)14-8-6-9-15-29)36-27-26(25)38-30(39-27)16-10-7-11-17-30/h12-13,21-27H,6-11,14-19H2,1-5H3/t21-,22-,23-,24+,25-,26+,27+/m0/s1
InChIKeyGQGAKPZSSNSBIK-XWZNWGOFSA-N
XLogP5.12
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one?
The IUPAC name of (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one (CID 11307746) is (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one.
What is the SMILES notation for (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one?
The canonical SMILES for (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](O[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@@H]2[C@@H]2COC3(CCCCC3)O2)C=CC1=O.
What is the InChIKey of (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one?
The InChIKey is GQGAKPZSSNSBIK-XWZNWGOFSA-N. The full InChI is InChI=1S/C30H48O9Si/c1-28(2,3)40(4,5)33-19-21-20(31)12-13-23(34-21)35-25-24(22-18-32-29(37-22)14-8-6-9-15-29)36-27-26(25)38-30(39-27)16-10-7-11-17-30/h12-13,21-27H,6-11,14-19H2,1-5H3/t21-,22-,23-,24+,25-,26+,27+/m0/s1.
What are the key properties of (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one?
(2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one has a molecular weight of 580.79 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-pyran-5-one is sourced from PubChem (CID 11307746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).