CID 177499786

C22H32O7 — CID 177499786

IUPAC—
SMILESC=C(C)C(=O)OC1[C@@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C22H32O7/c1-13(2)20(24)25-17-18-15(26-21(28-18)9-5-3-6-10-21)14(23)16-19(17)29-22(27-16)11-7-4-8-12-22/h14-19,23H,1,3-12H2,2H3/t14?,15-,16+,17?,18-,19-/m1/s1
InChIKeySNJWSTSXXRGUIC-ZVPQGUEHSA-N
MW408.49 g/mol
LogP2.74
Rot. Bonds2

About CID 177499786

CID 177499786 (PubChem CID 177499786) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol.

Molecular Properties

Compound NameCID 177499786
PubChem CID177499786
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name—
SMILESC=C(C)C(=O)OC1[C@@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C22H32O7/c1-13(2)20(24)25-17-18-15(26-21(28-18)9-5-3-6-10-21)14(23)16-19(17)29-22(27-16)11-7-4-8-12-22/h14-19,23H,1,3-12H2,2H3/t14?,15-,16+,17?,18-,19-/m1/s1
InChIKeySNJWSTSXXRGUIC-ZVPQGUEHSA-N
XLogP2.74
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 131971311
CID 131971311
CID 11406363
CID 11406363
(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
CID 88971700
CID 88971700
(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
CID 139093434
CID 139093434
CID 160950059
CID 160950059
CID 88971789
CID 88971789
N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
CID 10781624
2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
CID 167189874

Frequently Asked Questions

What is the IUPAC name of CID 177499786?
The IUPAC name of CID 177499786 (CID 177499786) is not available.
What is the SMILES notation for CID 177499786?
The canonical SMILES for CID 177499786 is C=C(C)C(=O)OC1[C@@H]2OC3(CCCCC3)O[C@@H]2C(O)[C@@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of CID 177499786?
The InChIKey is SNJWSTSXXRGUIC-ZVPQGUEHSA-N. The full InChI is InChI=1S/C22H32O7/c1-13(2)20(24)25-17-18-15(26-21(28-18)9-5-3-6-10-21)14(23)16-19(17)29-22(27-16)11-7-4-8-12-22/h14-19,23H,1,3-12H2,2H3/t14?,15-,16+,17?,18-,19-/m1/s1.
What are the key properties of CID 177499786?
CID 177499786 has a molecular weight of 408.49 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177499786 is sourced from PubChem (CID 177499786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).