2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol

C17H22O3 — CID 139755708

IUPAC2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol
SMILESCC1(C)C#CC2=CC(CCO)CC2(O)CC#CC(O)C1
InChIInChI=1S/C17H22O3/c1-16(2)8-5-14-10-13(6-9-18)11-17(14,20)7-3-4-15(19)12-16/h10,13,15,18-20H,6-7,9,11-12H2,1-2H3
InChIKeyRRRZUOHCVRNREP-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.23
Rot. Bonds2

About 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol

2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol (PubChem CID 139755708) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol
PubChem CID139755708
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol
SMILESCC1(C)C#CC2=CC(CCO)CC2(O)CC#CC(O)C1
InChIInChI=1S/C17H22O3/c1-16(2)8-5-14-10-13(6-9-18)11-17(14,20)7-3-4-15(19)12-16/h10,13,15,18-20H,6-7,9,11-12H2,1-2H3
InChIKeyRRRZUOHCVRNREP-UHFFFAOYSA-N
XLogP1.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol?
The IUPAC name of 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol (CID 139755708) is 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol.
What is the SMILES notation for 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol?
The canonical SMILES for 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol is CC1(C)C#CC2=CC(CCO)CC2(O)CC#CC(O)C1.
What is the InChIKey of 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol?
The InChIKey is RRRZUOHCVRNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)8-5-14-10-13(6-9-18)11-17(14,20)7-3-4-15(19)12-16/h10,13,15,18-20H,6-7,9,11-12H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol?
2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol has a molecular weight of 274.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol is sourced from PubChem (CID 139755708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).