(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol

C18H28O3 — CID 139256441

IUPAC(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol
SMILESCC(C)=C[C@H](O)C[C@H](C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13-14,16-17,19H,10H2,1-6H3/t13-,14-,16-,17+/m0/s1
InChIKeyUIOYIJPPAYQDEF-NXNVCVFFSA-N
MW292.42 g/mol
LogP3.75
Rot. Bonds4

About (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol

(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol (PubChem CID 139256441) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol.

Molecular Properties

Compound Name(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol
PubChem CID139256441
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol
SMILESCC(C)=C[C@H](O)C[C@H](C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13-14,16-17,19H,10H2,1-6H3/t13-,14-,16-,17+/m0/s1
InChIKeyUIOYIJPPAYQDEF-NXNVCVFFSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol with MolForge

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Related Compounds

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CID 139256437
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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol?
The IUPAC name of (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol (CID 139256441) is (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol.
What is the SMILES notation for (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol?
The canonical SMILES for (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol is CC(C)=C[C@H](O)C[C@H](C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol?
The InChIKey is UIOYIJPPAYQDEF-NXNVCVFFSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13-14,16-17,19H,10H2,1-6H3/t13-,14-,16-,17+/m0/s1.
What are the key properties of (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol?
(4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol has a molecular weight of 292.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-ol is sourced from PubChem (CID 139256441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).