(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol

C19H32O6 — CID 131971280

IUPAC(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
SMILESCC(C)C1(C(C)C)O[C@@H]2[C@@H](O)[C@@H]3OC4(CCCCC4)O[C@H]3[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H32O6/c1-10(2)19(11(3)4)24-16-12(20)14-15(13(21)17(16)25-19)23-18(22-14)8-6-5-7-9-18/h10-17,20-21H,5-9H2,1-4H3/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyKYDIBXXIOYWBER-KBCNZALWSA-N
MW356.46 g/mol
LogP1.96
Rot. Bonds2

About (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol

(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol (PubChem CID 131971280) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol.

Molecular Properties

Compound Name(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
PubChem CID131971280
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
SMILESCC(C)C1(C(C)C)O[C@@H]2[C@@H](O)[C@@H]3OC4(CCCCC4)O[C@H]3[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H32O6/c1-10(2)19(11(3)4)24-16-12(20)14-15(13(21)17(16)25-19)23-18(22-14)8-6-5-7-9-18/h10-17,20-21H,5-9H2,1-4H3/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyKYDIBXXIOYWBER-KBCNZALWSA-N
XLogP1.96
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol with MolForge

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Related Compounds

CID 131971311
CID 131971311
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
CID 160950059
CID 160950059
CID 11406363
CID 11406363
6-(1-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 20744986
(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
CID 102213371
CID 177499786
CID 177499786
CID 91312756
CID 91312756
4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]
CID 118144685

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol?
The IUPAC name of (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol (CID 131971280) is (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol.
What is the SMILES notation for (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol?
The canonical SMILES for (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol is CC(C)C1(C(C)C)O[C@@H]2[C@@H](O)[C@@H]3OC4(CCCCC4)O[C@H]3[C@H](O)[C@@H]2O1.
What is the InChIKey of (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol?
The InChIKey is KYDIBXXIOYWBER-KBCNZALWSA-N. The full InChI is InChI=1S/C19H32O6/c1-10(2)19(11(3)4)24-16-12(20)14-15(13(21)17(16)25-19)23-18(22-14)8-6-5-7-9-18/h10-17,20-21H,5-9H2,1-4H3/t12-,13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol?
(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol has a molecular weight of 356.46 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol is sourced from PubChem (CID 131971280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).