2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane

C15H24O2 — CID 10263523

IUPAC2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane
SMILESC[C@]12CCC[C@@]1(C)C=C[C@@]2(C)CC1OCCO1
InChIInChI=1S/C15H24O2/c1-13-5-4-6-15(13,3)14(2,8-7-13)11-12-16-9-10-17-12/h7-8,12H,4-6,9-11H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyXGFATGUKZBERFV-KKUMJFAQSA-N
MW236.35 g/mol
LogP3.52
Rot. Bonds2

About 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane

2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane (PubChem CID 10263523) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane
PubChem CID10263523
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane
SMILESC[C@]12CCC[C@@]1(C)C=C[C@@]2(C)CC1OCCO1
InChIInChI=1S/C15H24O2/c1-13-5-4-6-15(13,3)14(2,8-7-13)11-12-16-9-10-17-12/h7-8,12H,4-6,9-11H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyXGFATGUKZBERFV-KKUMJFAQSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane?
The IUPAC name of 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane (CID 10263523) is 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane.
What is the SMILES notation for 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane?
The canonical SMILES for 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane is C[C@]12CCC[C@@]1(C)C=C[C@@]2(C)CC1OCCO1.
What is the InChIKey of 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane?
The InChIKey is XGFATGUKZBERFV-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H24O2/c1-13-5-4-6-15(13,3)14(2,8-7-13)11-12-16-9-10-17-12/h7-8,12H,4-6,9-11H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane?
2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane has a molecular weight of 236.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aS,6aS)-1,3a,6a-trimethyl-5,6-dihydro-4H-pentalen-1-yl]methyl]-1,3-dioxolane is sourced from PubChem (CID 10263523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).