(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol

C18H28O4 — CID 91113294

IUPAC(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCC(C=CC1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)=CCO
InChIInChI=1S/C18H28O4/c1-12(8-10-19)7-9-18(20)13(2)15-14(11-16(18,3)4)21-17(5,6)22-15/h7-9,14,19-20H,10-11H2,1-6H3/t14-,18?/m0/s1
InChIKeyHALIWMBGPSARBC-PIVQAISJSA-N
MW308.42 g/mol
LogP3.07
Rot. Bonds3

About (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol

(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (PubChem CID 91113294) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
PubChem CID91113294
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCC(C=CC1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)=CCO
InChIInChI=1S/C18H28O4/c1-12(8-10-19)7-9-18(20)13(2)15-14(11-16(18,3)4)21-17(5,6)22-15/h7-9,14,19-20H,10-11H2,1-6H3/t14-,18?/m0/s1
InChIKeyHALIWMBGPSARBC-PIVQAISJSA-N
XLogP3.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The IUPAC name of (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (CID 91113294) is (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is CC(C=CC1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)=CCO.
What is the InChIKey of (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The InChIKey is HALIWMBGPSARBC-PIVQAISJSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(8-10-19)7-9-18(20)13(2)15-14(11-16(18,3)4)21-17(5,6)22-15/h7-9,14,19-20H,10-11H2,1-6H3/t14-,18?/m0/s1.
What are the key properties of (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
(7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol has a molecular weight of 308.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 91113294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).