CID 131971311

C30H52O6 — CID 131971311

IUPAC—
SMILESOC1[C@H]2OC3(CCCCCCCCCCC3)O[C@H]2C(O)[C@@H]2OC3(CCCCCCCCCCC3)O[C@@H]12
InChIInChI=1S/C30H52O6/c31-23-25-26(34-29(33-25)19-15-11-7-3-1-4-8-12-16-20-29)24(32)28-27(23)35-30(36-28)21-17-13-9-5-2-6-10-14-18-22-30/h23-28,31-32H,1-22H2/t23?,24?,25-,26-,27-,28+/m0/s1
InChIKeyMPNNUYPMRYOWFN-CWILLRLQSA-N
MW508.74 g/mol
LogP6.29
Rot. Bonds

About CID 131971311

CID 131971311 (PubChem CID 131971311) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol.

Molecular Properties

Compound NameCID 131971311
PubChem CID131971311
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name—
SMILESOC1[C@H]2OC3(CCCCCCCCCCC3)O[C@H]2C(O)[C@@H]2OC3(CCCCCCCCCCC3)O[C@@H]12
InChIInChI=1S/C30H52O6/c31-23-25-26(34-29(33-25)19-15-11-7-3-1-4-8-12-16-20-29)24(32)28-27(23)35-30(36-28)21-17-13-9-5-2-6-10-14-18-22-30/h23-28,31-32H,1-22H2/t23?,24?,25-,26-,27-,28+/m0/s1
InChIKeyMPNNUYPMRYOWFN-CWILLRLQSA-N
XLogP6.29
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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 160950059
CID 160950059
CID 11406363
CID 11406363
5-(oxiran-2-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 12775135
(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
(3aR,6aS)-spiro[4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 102251763
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958

Frequently Asked Questions

What is the IUPAC name of CID 131971311?
The IUPAC name of CID 131971311 (CID 131971311) is not available.
What is the SMILES notation for CID 131971311?
The canonical SMILES for CID 131971311 is OC1[C@H]2OC3(CCCCCCCCCCC3)O[C@H]2C(O)[C@@H]2OC3(CCCCCCCCCCC3)O[C@@H]12.
What is the InChIKey of CID 131971311?
The InChIKey is MPNNUYPMRYOWFN-CWILLRLQSA-N. The full InChI is InChI=1S/C30H52O6/c31-23-25-26(34-29(33-25)19-15-11-7-3-1-4-8-12-16-20-29)24(32)28-27(23)35-30(36-28)21-17-13-9-5-2-6-10-14-18-22-30/h23-28,31-32H,1-22H2/t23?,24?,25-,26-,27-,28+/m0/s1.
What are the key properties of CID 131971311?
CID 131971311 has a molecular weight of 508.74 g/mol, XLogP of 6.29, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131971311 is sourced from PubChem (CID 131971311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).