1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane

C25H46O4 — CID 145105354

IUPAC1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane
SMILESCC(C)(C)C1CC(OC2(O)CCCCC2)CC2OC3(CCCCC3)OC21.CCC
InChIInChI=1S/C22H38O4.C3H8/c1-20(2,3)17-14-16(24-21(23)10-6-4-7-11-21)15-18-19(17)26-22(25-18)12-8-5-9-13-22;1-3-2/h16-19,23H,4-15H2,1-3H3;3H2,1-2H3
InChIKeyVWLKXCBEYOHZEC-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.34
Rot. Bonds2

About 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane

1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane (PubChem CID 145105354) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane.

Molecular Properties

Compound Name1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane
PubChem CID145105354
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane
SMILESCC(C)(C)C1CC(OC2(O)CCCCC2)CC2OC3(CCCCC3)OC21.CCC
InChIInChI=1S/C22H38O4.C3H8/c1-20(2,3)17-14-16(24-21(23)10-6-4-7-11-21)15-18-19(17)26-22(25-18)12-8-5-9-13-22;1-3-2/h16-19,23H,4-15H2,1-3H3;3H2,1-2H3
InChIKeyVWLKXCBEYOHZEC-UHFFFAOYSA-N
XLogP6.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane with MolForge

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Related Compounds

4,6-ditert-butylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]
CID 118144685
(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
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
CID 131971311
CID 131971311
(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
7-ethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]
CID 59103792
(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
(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
spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ylmethanol
CID 91184436
CID 139093434
CID 139093434

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane?
The IUPAC name of 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane (CID 145105354) is 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane.
What is the SMILES notation for 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane?
The canonical SMILES for 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane is CC(C)(C)C1CC(OC2(O)CCCCC2)CC2OC3(CCCCC3)OC21.CCC.
What is the InChIKey of 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane?
The InChIKey is VWLKXCBEYOHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4.C3H8/c1-20(2,3)17-14-16(24-21(23)10-6-4-7-11-21)15-18-19(17)26-22(25-18)12-8-5-9-13-22;1-3-2/h16-19,23H,4-15H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane?
1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane has a molecular weight of 410.64 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl)oxycyclohexan-1-ol;propane is sourced from PubChem (CID 145105354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).