CID 100919411

C25H32O9 — CID 100919411

IUPAC—
SMILESCO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)C(=O)[C@@]1(COC(C)=O)[C@H]2CCC[C@]12CO2
InChIInChI=1S/C25H32O9/c1-14-20(33-16(3)27)21(28)25(13-31-15(2)26)19(6-5-8-23(25)12-32-23)24(14)10-18(34-22(24)29-4)17-7-9-30-11-17/h7,9,11,14,18-20,22H,5-6,8,10,12-13H2,1-4H3/t14-,18+,19+,20-,22-,23+,24-,25-/m1/s1
InChIKeyFBDPJGJNVLZMIM-MKAWTCKPSA-N
MW476.52 g/mol
LogP2.97
Rot. Bonds5

About CID 100919411

CID 100919411 (PubChem CID 100919411) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol.

Molecular Properties

Compound NameCID 100919411
PubChem CID100919411
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name—
SMILESCO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)C(=O)[C@@]1(COC(C)=O)[C@H]2CCC[C@]12CO2
InChIInChI=1S/C25H32O9/c1-14-20(33-16(3)27)21(28)25(13-31-15(2)26)19(6-5-8-23(25)12-32-23)24(14)10-18(34-22(24)29-4)17-7-9-30-11-17/h7,9,11,14,18-20,22H,5-6,8,10,12-13H2,1-4H3/t14-,18+,19+,20-,22-,23+,24-,25-/m1/s1
InChIKeyFBDPJGJNVLZMIM-MKAWTCKPSA-N
XLogP2.97
TPSA113.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
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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[(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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6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
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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
CID 162822505
[(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
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CID 10765376
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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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Frequently Asked Questions

What is the IUPAC name of CID 100919411?
The IUPAC name of CID 100919411 (CID 100919411) is not available.
What is the SMILES notation for CID 100919411?
The canonical SMILES for CID 100919411 is CO[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)C(=O)[C@@]1(COC(C)=O)[C@H]2CCC[C@]12CO2.
What is the InChIKey of CID 100919411?
The InChIKey is FBDPJGJNVLZMIM-MKAWTCKPSA-N. The full InChI is InChI=1S/C25H32O9/c1-14-20(33-16(3)27)21(28)25(13-31-15(2)26)19(6-5-8-23(25)12-32-23)24(14)10-18(34-22(24)29-4)17-7-9-30-11-17/h7,9,11,14,18-20,22H,5-6,8,10,12-13H2,1-4H3/t14-,18+,19+,20-,22-,23+,24-,25-/m1/s1.
What are the key properties of CID 100919411?
CID 100919411 has a molecular weight of 476.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100919411 is sourced from PubChem (CID 100919411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).