(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol

C15H24O4 — CID 156580710

IUPAC(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
SMILESC[C@]1(CO)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O4/c1-14(7-17)4-8-11(5-14)15(2)10(3-12(15)18)9(6-16)13(8)19/h8,11-13,16-19H,3-7H2,1-2H3/t8-,11+,12-,13+,14+,15+/m1/s1
InChIKeyJOVICQUEDPZUGK-ICLFGDILSA-N
MW268.35 g/mol
LogP0.45
Rot. Bonds2

About (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol

(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol (PubChem CID 156580710) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol.

Molecular Properties

Compound Name(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
PubChem CID156580710
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
SMILESC[C@]1(CO)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O4/c1-14(7-17)4-8-11(5-14)15(2)10(3-12(15)18)9(6-16)13(8)19/h8,11-13,16-19H,3-7H2,1-2H3/t8-,11+,12-,13+,14+,15+/m1/s1
InChIKeyJOVICQUEDPZUGK-ICLFGDILSA-N
XLogP0.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The IUPAC name of (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol (CID 156580710) is (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol.
What is the SMILES notation for (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The canonical SMILES for (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol is C[C@]1(CO)C[C@H]2[C@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1.
What is the InChIKey of (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The InChIKey is JOVICQUEDPZUGK-ICLFGDILSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(7-17)4-8-11(5-14)15(2)10(3-12(15)18)9(6-16)13(8)19/h8,11-13,16-19H,3-7H2,1-2H3/t8-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
(1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol has a molecular weight of 268.35 g/mol, XLogP of 0.45, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,6R,7aS,7bR)-3,6-bis(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol is sourced from PubChem (CID 156580710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).