(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol

C15H24O3 — CID 101131588

IUPAC(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol
SMILESCC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(CO)C[C@]23C)[C@H]1O
InChIInChI=1S/C15H24O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,10-12,16-18H,5-8H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
InChIKeyLVQOBXLJXOFPFL-CWFCOSEVSA-N
MW252.35 g/mol
LogP1.33
Rot. Bonds2

About (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol

(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol (PubChem CID 101131588) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol.

Molecular Properties

Compound Name(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol
PubChem CID101131588
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol
SMILESCC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(CO)C[C@]23C)[C@H]1O
InChIInChI=1S/C15H24O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,10-12,16-18H,5-8H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
InChIKeyLVQOBXLJXOFPFL-CWFCOSEVSA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol?
The IUPAC name of (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol (CID 101131588) is (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol.
What is the SMILES notation for (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol?
The canonical SMILES for (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol is CC1(C)C[C@H]2[C@H](C=C(CO)[C@]3(CO)C[C@]23C)[C@H]1O.
What is the InChIKey of (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol?
The InChIKey is LVQOBXLJXOFPFL-CWFCOSEVSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,10-12,16-18H,5-8H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1.
What are the key properties of (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol?
(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol has a molecular weight of 252.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol is sourced from PubChem (CID 101131588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).