(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin

C18H28O2 — CID 11737483

IUPAC(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin
SMILESC=C[C@@H]1CC[C@@H](C=C)[C@@]2(C)O[C@H]3CCCC[C@@H]3O[C@@]12C
InChIInChI=1S/C18H28O2/c1-5-13-11-12-14(6-2)18(4)17(13,3)19-15-9-7-8-10-16(15)20-18/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyJJJUUEBHWSXODR-LMMHAMTPSA-N
MW276.42 g/mol
LogP4.26
Rot. Bonds2

About (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin

(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin (PubChem CID 11737483) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin.

Molecular Properties

Compound Name(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin
PubChem CID11737483
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin
SMILESC=C[C@@H]1CC[C@@H](C=C)[C@@]2(C)O[C@H]3CCCC[C@@H]3O[C@@]12C
InChIInChI=1S/C18H28O2/c1-5-13-11-12-14(6-2)18(4)17(13,3)19-15-9-7-8-10-16(15)20-18/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyJJJUUEBHWSXODR-LMMHAMTPSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin?
The IUPAC name of (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin (CID 11737483) is (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin.
What is the SMILES notation for (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin?
The canonical SMILES for (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin is C=C[C@@H]1CC[C@@H](C=C)[C@@]2(C)O[C@H]3CCCC[C@@H]3O[C@@]12C.
What is the InChIKey of (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin?
The InChIKey is JJJUUEBHWSXODR-LMMHAMTPSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-13-11-12-14(6-2)18(4)17(13,3)19-15-9-7-8-10-16(15)20-18/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin?
(4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin has a molecular weight of 276.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,6S,9S,9aS,10aS)-6,9-bis(ethenyl)-5a,9a-dimethyl-1,2,3,4,4a,6,7,8,9,10a-decahydrodibenzo-p-dioxin is sourced from PubChem (CID 11737483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).