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

C17H26O3 — CID 139256425

IUPAC(3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
SMILESCC(C)=C[C@@H](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-HRCADAONSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds4

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

(3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol (PubChem CID 139256425) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol.

Molecular Properties

Compound Name(3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
PubChem CID139256425
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
SMILESCC(C)=C[C@@H](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-HRCADAONSA-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'}

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

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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
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol
CID 45113841
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol (CID 139256425) is (3S)-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 (3S)-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 (3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol is CC(C)=C[C@@H](O)CCC1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3S)-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-HRCADAONSA-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 (3S)-1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-ol?
(3S)-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 (3S)-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 139256425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).