2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol

C13H22O4 — CID 10999192

IUPAC2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol
SMILESCC1(C)O[C@@H]2C[C@H](C(CO)CO)C=C[C@]2(C)O1
InChIInChI=1S/C13H22O4/c1-12(2)16-11-6-9(10(7-14)8-15)4-5-13(11,3)17-12/h4-5,9-11,14-15H,6-8H2,1-3H3/t9-,11-,13+/m1/s1
InChIKeySKVRKEFZOPSANJ-XWIASGKRSA-N
MW242.31 g/mol
LogP1.07
Rot. Bonds3

About 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol

2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol (PubChem CID 10999192) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol
PubChem CID10999192
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol
SMILESCC1(C)O[C@@H]2C[C@H](C(CO)CO)C=C[C@]2(C)O1
InChIInChI=1S/C13H22O4/c1-12(2)16-11-6-9(10(7-14)8-15)4-5-13(11,3)17-12/h4-5,9-11,14-15H,6-8H2,1-3H3/t9-,11-,13+/m1/s1
InChIKeySKVRKEFZOPSANJ-XWIASGKRSA-N
XLogP1.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol?
The IUPAC name of 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol (CID 10999192) is 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol.
What is the SMILES notation for 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol?
The canonical SMILES for 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol is CC1(C)O[C@@H]2C[C@H](C(CO)CO)C=C[C@]2(C)O1.
What is the InChIKey of 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol?
The InChIKey is SKVRKEFZOPSANJ-XWIASGKRSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2)16-11-6-9(10(7-14)8-15)4-5-13(11,3)17-12/h4-5,9-11,14-15H,6-8H2,1-3H3/t9-,11-,13+/m1/s1.
What are the key properties of 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol?
2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol has a molecular weight of 242.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol is sourced from PubChem (CID 10999192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).