(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine

C17H24O2 — CID 134981863

IUPAC(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine
SMILESCC1(C)OC[C@@]2(C)C=C(C3=CC=CCC3)CC[C@H]2O1
InChIInChI=1S/C17H24O2/c1-16(2)18-12-17(3)11-14(9-10-15(17)19-16)13-7-5-4-6-8-13/h4-5,7,11,15H,6,8-10,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyIIAHBCFKIQIAOF-NVXWUHKLSA-N
MW260.38 g/mol
LogP4.14
Rot. Bonds1

About (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine

(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine (PubChem CID 134981863) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine.

Molecular Properties

Compound Name(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine
PubChem CID134981863
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine
SMILESCC1(C)OC[C@@]2(C)C=C(C3=CC=CCC3)CC[C@H]2O1
InChIInChI=1S/C17H24O2/c1-16(2)18-12-17(3)11-14(9-10-15(17)19-16)13-7-5-4-6-8-13/h4-5,7,11,15H,6,8-10,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyIIAHBCFKIQIAOF-NVXWUHKLSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine with MolForge

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Launch Full Analysis

Related Compounds

10-tert-butyl-3,3-dimethyl-8-methylidene-9-[(E)-prop-1-enyl]-2,4-dioxaspiro[5.5]undec-9-ene
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CID 134899397
CID 134899397
(4S,4aS)-4-(methoxymethoxy)-4a-methyl-2,3,4,5-tetrahydro-1H-naphthalene
CID 134980874
(8'aR)-5,5,8'a-trimethyl-3'-propan-2-ylspiro[1,3-dioxane-2,7'-1,5,6,8-tetrahydroazulene]
CID 135067358
(1S,8aS)-1-methoxy-8a-methylspiro[1,2,3,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxane]
CID 141826373
6-Propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene
CID 151363384
2-butyl-2-methyl-6-propyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine
CID 169913045
2-[2-(4,4-Dimethylcyclohexen-1-yl)ethyl]-4-propyl-1,3-dioxane
CID 176115097
10-[(E)-hex-1-enyl]-3,3-dimethyl-2,4-dioxaspiro[5.5]undec-10-en-8-ol
CID 10912930
8-tert-butyl-3,3,10-trimethyl-9-[(E)-prop-1-enyl]-2,4-dioxaspiro[5.5]undeca-8,10-diene
CID 11069705
10-Ethenyl-3,3-dimethyl-2,4-dioxaspiro[5.5]undec-10-en-8-ol
CID 11117694
(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
CID 11425881

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine?
The IUPAC name of (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine (CID 134981863) is (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine.
What is the SMILES notation for (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine?
The canonical SMILES for (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine is CC1(C)OC[C@@]2(C)C=C(C3=CC=CCC3)CC[C@H]2O1.
What is the InChIKey of (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine?
The InChIKey is IIAHBCFKIQIAOF-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(2)18-12-17(3)11-14(9-10-15(17)19-16)13-7-5-4-6-8-13/h4-5,7,11,15H,6,8-10,12H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine?
(4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine has a molecular weight of 260.38 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-cyclohexa-1,3-dien-1-yl-2,2,4a-trimethyl-4,7,8,8a-tetrahydro-1,3-benzodioxine is sourced from PubChem (CID 134981863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).