CID 11406363

C21H32O6 — CID 11406363

IUPAC—
SMILESC=CCOC1[C@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C21H32O6/c1-2-13-23-17-18-15(24-20(26-18)9-5-3-6-10-20)14(22)16-19(17)27-21(25-16)11-7-4-8-12-21/h2,14-19,22H,1,3-13H2/t14?,15-,16+,17?,18-,19-/m0/s1
InChIKeySETLAFVKUBXXOY-MXLMJNFFSA-N
MW380.48 g/mol
LogP2.82
Rot. Bonds3

About CID 11406363

CID 11406363 (PubChem CID 11406363) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol.

Molecular Properties

Compound NameCID 11406363
PubChem CID11406363
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name—
SMILESC=CCOC1[C@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C21H32O6/c1-2-13-23-17-18-15(24-20(26-18)9-5-3-6-10-20)14(22)16-19(17)27-21(25-16)11-7-4-8-12-21/h2,14-19,22H,1,3-13H2/t14?,15-,16+,17?,18-,19-/m0/s1
InChIKeySETLAFVKUBXXOY-MXLMJNFFSA-N
XLogP2.82
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 57408736
CID 57408736
CID 131971311
CID 131971311
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
CID 3257099
CID 3257099
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
(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
(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
(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
(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 10553454

Frequently Asked Questions

What is the IUPAC name of CID 11406363?
The IUPAC name of CID 11406363 (CID 11406363) is not available.
What is the SMILES notation for CID 11406363?
The canonical SMILES for CID 11406363 is C=CCOC1[C@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 11406363?
The InChIKey is SETLAFVKUBXXOY-MXLMJNFFSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-13-23-17-18-15(24-20(26-18)9-5-3-6-10-20)14(22)16-19(17)27-21(25-16)11-7-4-8-12-21/h2,14-19,22H,1,3-13H2/t14?,15-,16+,17?,18-,19-/m0/s1.
What are the key properties of CID 11406363?
CID 11406363 has a molecular weight of 380.48 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11406363 is sourced from PubChem (CID 11406363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).