(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol

C15H24O4 — CID 11558064

IUPAC(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol
SMILESCC1(C)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]1(C)[C@H](O)C=C[C@]21CO
InChIInChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)5-4-10(17)13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10-,11+,13-,14+,15-/m1/s1
InChIKeyDKKMPXNBHNACRK-JMDLWMOSSA-N
MW268.35 g/mol
LogP0.44
Rot. Bonds1

About (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol

(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol (PubChem CID 11558064) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol.

Molecular Properties

Compound Name(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol
PubChem CID11558064
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol
SMILESCC1(C)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]1(C)[C@H](O)C=C[C@]21CO
InChIInChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)5-4-10(17)13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10-,11+,13-,14+,15-/m1/s1
InChIKeyDKKMPXNBHNACRK-JMDLWMOSSA-N
XLogP0.44
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.44
H-Bond Donors ≤ 54
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 (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol?
The IUPAC name of (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol (CID 11558064) is (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol.
What is the SMILES notation for (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol?
The canonical SMILES for (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol is CC1(C)C[C@H]2[C@@]1(O)[C@@H](O)C[C@]1(C)[C@H](O)C=C[C@]21CO.
What is the InChIKey of (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol?
The InChIKey is DKKMPXNBHNACRK-JMDLWMOSSA-N. The full InChI is InChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)5-4-10(17)13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10-,11+,13-,14+,15-/m1/s1.
What are the key properties of (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol?
(2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol has a molecular weight of 268.35 g/mol, XLogP of 0.44, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,3S,4aS,5R,7aS,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3,5-triol is sourced from PubChem (CID 11558064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).