CID 10765376

C22H28O9 — CID 10765376

IUPAC—
SMILESCC(=O)OC[C@@]12[C@@H](O)C[C@](C)(O)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1
InChIInChI=1S/C22H28O9/c1-13(23)29-12-21-16(24)9-18(2,26)20(22(21,27)6-3-5-19(21)11-30-19)8-15(31-17(20)25)14-4-7-28-10-14/h4,7,10,15-16,24,26-27H,3,5-6,8-9,11-12H2,1-2H3/t15-,16+,18+,19+,20-,21+,22+/m1/s1
InChIKeyADEQWULKEXANSQ-DQEWAUSSSA-N
MW436.46 g/mol
LogP1.00
Rot. Bonds3

About CID 10765376

CID 10765376 (PubChem CID 10765376) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol.

Molecular Properties

Compound NameCID 10765376
PubChem CID10765376
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name—
SMILESCC(=O)OC[C@@]12[C@@H](O)C[C@](C)(O)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1
InChIInChI=1S/C22H28O9/c1-13(23)29-12-21-16(24)9-18(2,26)20(22(21,27)6-3-5-19(21)11-30-19)8-15(31-17(20)25)14-4-7-28-10-14/h4,7,10,15-16,24,26-27H,3,5-6,8-9,11-12H2,1-2H3/t15-,16+,18+,19+,20-,21+,22+/m1/s1
InChIKeyADEQWULKEXANSQ-DQEWAUSSSA-N
XLogP1.00
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
CID 162960872
CID 162960872
(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
CID 163034015
CID 85209523
CID 85209523
CID 102056498
CID 102056498
Clerodane 6,7-dione
CID 5458784
(1S,2R,3S,5'R,6R,7R)-5'-(furan-3-yl)-3-hydroxy-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione
CID 14707184
CID 163093052
CID 163093052
[(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
CID 11145571
CID 11145571
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
CID 100919411
CID 100919411

Frequently Asked Questions

What is the IUPAC name of CID 10765376?
The IUPAC name of CID 10765376 (CID 10765376) is not available.
What is the SMILES notation for CID 10765376?
The canonical SMILES for CID 10765376 is CC(=O)OC[C@@]12[C@@H](O)C[C@](C)(O)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1.
What is the InChIKey of CID 10765376?
The InChIKey is ADEQWULKEXANSQ-DQEWAUSSSA-N. The full InChI is InChI=1S/C22H28O9/c1-13(23)29-12-21-16(24)9-18(2,26)20(22(21,27)6-3-5-19(21)11-30-19)8-15(31-17(20)25)14-4-7-28-10-14/h4,7,10,15-16,24,26-27H,3,5-6,8-9,11-12H2,1-2H3/t15-,16+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of CID 10765376?
CID 10765376 has a molecular weight of 436.46 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10765376 is sourced from PubChem (CID 10765376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).