CID 98398531

C27H46O6 — CID 98398531

IUPAC—
SMILESCCCCCCCCCOC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C27H46O6/c1-2-3-4-5-6-7-14-19-28-20-21-22-23(31-26(30-22)15-10-8-11-16-26)24-25(29-21)33-27(32-24)17-12-9-13-18-27/h21-25H,2-20H2,1H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyHHHLULUHBGEEKM-MQZWXTIWSA-N
MW466.66 g/mol
LogP6.00
Rot. Bonds10

About CID 98398531

CID 98398531 (PubChem CID 98398531) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol.

Molecular Properties

Compound NameCID 98398531
PubChem CID98398531
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name—
SMILESCCCCCCCCCOC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C27H46O6/c1-2-3-4-5-6-7-14-19-28-20-21-22-23(31-26(30-22)15-10-8-11-16-26)24-25(29-21)33-27(32-24)17-12-9-13-18-27/h21-25H,2-20H2,1H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyHHHLULUHBGEEKM-MQZWXTIWSA-N
XLogP6.00
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
CID 42560815
CID 42560815
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
CID 3497403
CID 3497403
(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135016588
CID 11888752
CID 11888752
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 7388002
CID 88971700
CID 88971700

Frequently Asked Questions

What is the IUPAC name of CID 98398531?
The IUPAC name of CID 98398531 (CID 98398531) is not available.
What is the SMILES notation for CID 98398531?
The canonical SMILES for CID 98398531 is CCCCCCCCCOC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of CID 98398531?
The InChIKey is HHHLULUHBGEEKM-MQZWXTIWSA-N. The full InChI is InChI=1S/C27H46O6/c1-2-3-4-5-6-7-14-19-28-20-21-22-23(31-26(30-22)15-10-8-11-16-26)24-25(29-21)33-27(32-24)17-12-9-13-18-27/h21-25H,2-20H2,1H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of CID 98398531?
CID 98398531 has a molecular weight of 466.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98398531 is sourced from PubChem (CID 98398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).