1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol

C17H26O3 — CID 45113841

IUPAC1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
SMILESCC(C)=CC(O)CCC1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H26O3/c1-11(2)10-14(18)9-8-13-7-6-12(3)15-16(13)20-17(4,5)19-15/h6-7,10,14-16,18H,8-9H2,1-5H3/t14?,15-,16+/m0/s1
InChIKeyQWYUNSVFSOHKSJ-MERJSTESSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol

1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol (PubChem CID 45113841) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol.

Molecular Properties

Compound Name1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
PubChem CID45113841
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
SMILESCC(C)=CC(O)CCC1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H26O3/c1-11(2)10-14(18)9-8-13-7-6-12(3)15-16(13)20-17(4,5)19-15/h6-7,10,14-16,18H,8-9H2,1-5H3/t14?,15-,16+/m0/s1
InChIKeyQWYUNSVFSOHKSJ-MERJSTESSA-N
XLogP3.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phomoxin
CID 641689
Phomoxin B
CID 11514916
Phomoxin C
CID 11616373
7-Hept-1-enyl-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 73030814
2-(Hydroxymethyl)-8-pent-2-enylidene-1,6-dioxaspiro[4.4]nonan-9-ol
CID 74095081
Aureonitol A
CID 146682852
Aureonitol B
CID 146682853
Aspergone Q
CID 156581223
(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
CID 162865440
(4R,6R)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol
CID 139256437
(3aR,3'aR,7aS,7'aS)-2,2,2',2'-Tetramethyl-3a,6,7,7a,3'a,6',7',7'a-octahydro-4,4'-bi[1,3-benzodioxolyl]
CID 101959095
rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol?
The IUPAC name of 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol (CID 45113841) is 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol.
What is the SMILES notation for 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol?
The canonical SMILES for 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol is CC(C)=CC(O)CCC1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol?
The InChIKey is QWYUNSVFSOHKSJ-MERJSTESSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)10-14(18)9-8-13-7-6-12(3)15-16(13)20-17(4,5)19-15/h6-7,10,14-16,18H,8-9H2,1-5H3/t14?,15-,16+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol?
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol has a molecular weight of 278.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol is sourced from PubChem (CID 45113841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).