CID 88971683

C30H36O9 — CID 88971683

IUPAC—
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(O[C@H]2[C@H]2OC4(O[C@@H]21)C1CC2CC(C1)C(=O)C4C2)C1CC2CC(C1)C(=O)C3C2
InChIInChI=1S/C30H36O9/c1-12(2)27(33)34-11-21-24-25(37-29(36-24)17-5-13-3-15(9-17)22(31)19(29)7-13)26-28(35-21)39-30(38-26)18-6-14-4-16(10-18)23(32)20(30)8-14/h13-21,24-26,28H,1,3-11H2,2H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-,24-,25+,26+,28-,29?,30?/m1/s1
InChIKeyVHDUXONBRSDGFO-RASLBACISA-N
MW540.61 g/mol
LogP2.69
Rot. Bonds3

About CID 88971683

CID 88971683 (PubChem CID 88971683) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol.

Molecular Properties

Compound NameCID 88971683
PubChem CID88971683
Molecular FormulaC30H36O9
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name—
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(O[C@H]2[C@H]2OC4(O[C@@H]21)C1CC2CC(C1)C(=O)C4C2)C1CC2CC(C1)C(=O)C3C2
InChIInChI=1S/C30H36O9/c1-12(2)27(33)34-11-21-24-25(37-29(36-24)17-5-13-3-15(9-17)22(31)19(29)7-13)26-28(35-21)39-30(38-26)18-6-14-4-16(10-18)23(32)20(30)8-14/h13-21,24-26,28H,1,3-11H2,2H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-,24-,25+,26+,28-,29?,30?/m1/s1
InChIKeyVHDUXONBRSDGFO-RASLBACISA-N
XLogP2.69
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
CID 88971700
CID 88971700
CID 88971789
CID 88971789
CID 42560815
CID 42560815
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
4-ethyl-4-[(2-ethyl-4-oxo-2-adamantyl)oxy]adamantan-2-one
CID 69308960
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101158689
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295
(7-oxo-8-oxatricyclo[4.3.0.02,4]nonan-9-yl)methyl 2-methylprop-2-enoate
CID 89063719

Frequently Asked Questions

What is the IUPAC name of CID 88971683?
The IUPAC name of CID 88971683 (CID 88971683) is not available.
What is the SMILES notation for CID 88971683?
The canonical SMILES for CID 88971683 is C=C(C)C(=O)OC[C@H]1O[C@@H]2OC3(O[C@H]2[C@H]2OC4(O[C@@H]21)C1CC2CC(C1)C(=O)C4C2)C1CC2CC(C1)C(=O)C3C2.
What is the InChIKey of CID 88971683?
The InChIKey is VHDUXONBRSDGFO-RASLBACISA-N. The full InChI is InChI=1S/C30H36O9/c1-12(2)27(33)34-11-21-24-25(37-29(36-24)17-5-13-3-15(9-17)22(31)19(29)7-13)26-28(35-21)39-30(38-26)18-6-14-4-16(10-18)23(32)20(30)8-14/h13-21,24-26,28H,1,3-11H2,2H3/t13?,14?,15?,16?,17?,18?,19?,20?,21-,24-,25+,26+,28-,29?,30?/m1/s1.
What are the key properties of CID 88971683?
CID 88971683 has a molecular weight of 540.61 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88971683 is sourced from PubChem (CID 88971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).