(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine

C16H26O2 — CID 11322682

IUPAC(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
SMILESC=CC[C@]1(C)O[C@H]2CCCC[C@@H]2O[C@@]1(C)CC=C
InChIInChI=1S/C16H26O2/c1-5-11-15(3)16(4,12-6-2)18-14-10-8-7-9-13(14)17-15/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyNBKDEWURBMLOOM-VGWMRTNUSA-N
MW250.38 g/mol
LogP4.01
Rot. Bonds4

About (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine

(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine (PubChem CID 11322682) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine.

Molecular Properties

Compound Name(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
PubChem CID11322682
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
SMILESC=CC[C@]1(C)O[C@H]2CCCC[C@@H]2O[C@@]1(C)CC=C
InChIInChI=1S/C16H26O2/c1-5-11-15(3)16(4,12-6-2)18-14-10-8-7-9-13(14)17-15/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyNBKDEWURBMLOOM-VGWMRTNUSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
1-prop-2-enyl-7-oxabicyclo[4.1.0]heptane
CID 12931506
(3aS,9aS)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 10587607
3-ethyl-2,3-dimethyl-2-prop-2-enyloxetane
CID 174682526
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65101979
1-prop-2-enylcyclohexane-1,2-diamine
CID 68617313
cis-(1R,2R)-2-methyl-2-prop-2-enylcyclopentane-1-thiol
CID 145359275
4-ethyl-1,1-bis(prop-2-enyl)cyclohexane
CID 163799692
2-chloro-3-methyl-2-prop-2-enyloxirane
CID 174855099
ethenylcyclohexane;7-oxabicyclo[4.1.0]heptane
CID 175283052

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine?
The IUPAC name of (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine (CID 11322682) is (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine.
What is the SMILES notation for (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine?
The canonical SMILES for (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine is C=CC[C@]1(C)O[C@H]2CCCC[C@@H]2O[C@@]1(C)CC=C.
What is the InChIKey of (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine?
The InChIKey is NBKDEWURBMLOOM-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-11-15(3)16(4,12-6-2)18-14-10-8-7-9-13(14)17-15/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine?
(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine has a molecular weight of 250.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine is sourced from PubChem (CID 11322682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).