2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate

C28H48O5S2 — CID 57240879

IUPAC2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate
SMILESCCSC(CC=C(C)C)(SCC)C(C)CCC[C@]1(C)OCC(=CCOC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C28H48O5S2/c1-9-34-28(35-10-2,18-15-21(3)4)22(5)12-11-17-27(8)26(33-24(7)30)14-13-25(20-32-27)16-19-31-23(6)29/h15-16,22,26H,9-14,17-20H2,1-8H3/t22?,26-,27+/m1/s1
InChIKeyFHPNVJFBQWNVAD-ISTZZABQSA-N
MW528.82 g/mol
LogP7.34
Rot. Bonds14

About 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate

2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate (PubChem CID 57240879) has the molecular formula C28H48O5S2 and a molecular weight of 528.82 g/mol. Its IUPAC name is 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate.

Molecular Properties

Compound Name2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate
PubChem CID57240879
Molecular FormulaC28H48O5S2
Molecular Weight528.82 g/mol
Exact Mass528.29
IUPAC Name2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate
SMILESCCSC(CC=C(C)C)(SCC)C(C)CCC[C@]1(C)OCC(=CCOC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C28H48O5S2/c1-9-34-28(35-10-2,18-15-21(3)4)22(5)12-11-17-27(8)26(33-24(7)30)14-13-25(20-32-27)16-19-31-23(6)29/h15-16,22,26H,9-14,17-20H2,1-8H3/t22?,26-,27+/m1/s1
InChIKeyFHPNVJFBQWNVAD-ISTZZABQSA-N
XLogP7.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate?
The IUPAC name of 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate (CID 57240879) is 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate.
What is the SMILES notation for 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate?
The canonical SMILES for 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate is CCSC(CC=C(C)C)(SCC)C(C)CCC[C@]1(C)OCC(=CCOC(C)=O)CC[C@H]1OC(C)=O.
What is the InChIKey of 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate?
The InChIKey is FHPNVJFBQWNVAD-ISTZZABQSA-N. The full InChI is InChI=1S/C28H48O5S2/c1-9-34-28(35-10-2,18-15-21(3)4)22(5)12-11-17-27(8)26(33-24(7)30)14-13-25(20-32-27)16-19-31-23(6)29/h15-16,22,26H,9-14,17-20H2,1-8H3/t22?,26-,27+/m1/s1.
What are the key properties of 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate?
2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate has a molecular weight of 528.82 g/mol, XLogP of 7.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate is sourced from PubChem (CID 57240879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).