CID 163043055

C24H30O9 — CID 163043055

IUPAC—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CC[C@H](O)[C@]21CO1
InChIInChI=1S/C24H30O9/c1-13-8-20(28)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(16-6-7-29-10-16)33-21(22)32-15(3)26/h6-7,10,13,17-19,21,27H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18-,19+,21-,22-,23+,24-/m1/s1
InChIKeyZNOWAPXQORXMEX-GQPDYXGWSA-N
MW462.50 g/mol
LogP2.31
Rot. Bonds4

About CID 163043055

CID 163043055 (PubChem CID 163043055) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol.

Molecular Properties

Compound NameCID 163043055
PubChem CID163043055
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CC[C@H](O)[C@]21CO1
InChIInChI=1S/C24H30O9/c1-13-8-20(28)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(16-6-7-29-10-16)33-21(22)32-15(3)26/h6-7,10,13,17-19,21,27H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18-,19+,21-,22-,23+,24-/m1/s1
InChIKeyZNOWAPXQORXMEX-GQPDYXGWSA-N
XLogP2.31
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
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[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
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[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
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6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
CID 162926098
[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
CID 162937875
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of CID 163043055?
The IUPAC name of CID 163043055 (CID 163043055) is not available.
What is the SMILES notation for CID 163043055?
The canonical SMILES for CID 163043055 is CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CC[C@H](O)[C@]21CO1.
What is the InChIKey of CID 163043055?
The InChIKey is ZNOWAPXQORXMEX-GQPDYXGWSA-N. The full InChI is InChI=1S/C24H30O9/c1-13-8-20(28)23(11-30-14(2)25)18(4-5-19(27)24(23)12-31-24)22(13)9-17(16-6-7-29-10-16)33-21(22)32-15(3)26/h6-7,10,13,17-19,21,27H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18-,19+,21-,22-,23+,24-/m1/s1.
What are the key properties of CID 163043055?
CID 163043055 has a molecular weight of 462.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163043055 is sourced from PubChem (CID 163043055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).