(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol

C15H24O2 — CID 170989594

IUPAC(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@]2(O)C1
InChIInChI=1S/C15H24O2/c1-9-5-15(17)8-13(2,3)7-11(15)14(4)6-10(16)12(9)14/h10-11,16-17H,5-8H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyYXMUFAPNUHKXPD-FKGLVLAHSA-N
MW236.35 g/mol
LogP2.64
Rot. Bonds

About (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol

(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol (PubChem CID 170989594) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol.

Molecular Properties

Compound Name(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol
PubChem CID170989594
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@]2(O)C1
InChIInChI=1S/C15H24O2/c1-9-5-15(17)8-13(2,3)7-11(15)14(4)6-10(16)12(9)14/h10-11,16-17H,5-8H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyYXMUFAPNUHKXPD-FKGLVLAHSA-N
XLogP2.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol?
The IUPAC name of (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol (CID 170989594) is (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol.
What is the SMILES notation for (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol?
The canonical SMILES for (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol is CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@]2(O)C1.
What is the InChIKey of (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol?
The InChIKey is YXMUFAPNUHKXPD-FKGLVLAHSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-15(17)8-13(2,3)7-11(15)14(4)6-10(16)12(9)14/h10-11,16-17H,5-8H2,1-4H3/t10-,11-,14-,15+/m1/s1.
What are the key properties of (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol?
(2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol has a molecular weight of 236.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7aR,7bR)-3,6,6,7b-tetramethyl-1,2,4,5,7,7a-hexahydrocyclobuta[g]indene-2,4a-diol is sourced from PubChem (CID 170989594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).