[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate

C22H34O7 — CID 70593471

IUPAC[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate
SMILESCCCCCC(C=CC1=CC(O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC1CCCCO1
InChIInChI=1S/C22H34O7/c1-4-5-6-9-18(29-20-10-7-8-13-26-20)12-11-17-14-19(25)22(28-16(3)24)21(17)27-15(2)23/h11-12,14,18-22,25H,4-10,13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1
InChIKeyIPOAAOFWZFXMIC-IOHZUATHSA-N
MW410.51 g/mol
LogP3.20
Rot. Bonds10

About [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate

[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate (PubChem CID 70593471) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate
PubChem CID70593471
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate
SMILESCCCCCC(C=CC1=CC(O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC1CCCCO1
InChIInChI=1S/C22H34O7/c1-4-5-6-9-18(29-20-10-7-8-13-26-20)12-11-17-14-19(25)22(28-16(3)24)21(17)27-15(2)23/h11-12,14,18-22,25H,4-10,13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1
InChIKeyIPOAAOFWZFXMIC-IOHZUATHSA-N
XLogP3.20
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate with MolForge

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Related Compounds

2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
2-oct-1-en-3-yloxyoxane
CID 10727282
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
tributyl-[3-(oxan-2-yloxy)undec-1-enyl]stannane
CID 67865469
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
CID 14582854
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-hept-1-en-3-yloxyoxane
CID 20796050
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid
CID 70609850
8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
CID 57081316

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate (CID 70593471) is [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate is CCCCCC(C=CC1=CC(O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC1CCCCO1.
What is the InChIKey of [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate?
The InChIKey is IPOAAOFWZFXMIC-IOHZUATHSA-N. The full InChI is InChI=1S/C22H34O7/c1-4-5-6-9-18(29-20-10-7-8-13-26-20)12-11-17-14-19(25)22(28-16(3)24)21(17)27-15(2)23/h11-12,14,18-22,25H,4-10,13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate?
[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate has a molecular weight of 410.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate is sourced from PubChem (CID 70593471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).