(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole

C25H27NO — CID 174623162

IUPAC(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole
SMILESCc1cc2c3c(ccc2c2ccccc12)C(CO)C(C)CC3.c1cc[nH]c1
InChIInChI=1S/C21H22O.C4H5N/c1-13-7-8-17-19(21(13)12-22)10-9-18-16-6-4-3-5-15(16)14(2)11-20(17)18;1-2-4-5-3-1/h3-6,9-11,13,21-22H,7-8,12H2,1-2H3;1-5H
InChIKeyQJXLEBHUEISNEO-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.97
Rot. Bonds1

About (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole

(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole (PubChem CID 174623162) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole.

Molecular Properties

Compound Name(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole
PubChem CID174623162
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole
SMILESCc1cc2c3c(ccc2c2ccccc12)C(CO)C(C)CC3.c1cc[nH]c1
InChIInChI=1S/C21H22O.C4H5N/c1-13-7-8-17-19(21(13)12-22)10-9-18-16-6-4-3-5-15(16)14(2)11-20(17)18;1-2-4-5-3-1/h3-6,9-11,13,21-22H,7-8,12H2,1-2H3;1-5H
InChIKeyQJXLEBHUEISNEO-UHFFFAOYSA-N
XLogP5.97
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole?
The IUPAC name of (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole (CID 174623162) is (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole.
What is the SMILES notation for (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole?
The canonical SMILES for (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole is Cc1cc2c3c(ccc2c2ccccc12)C(CO)C(C)CC3.c1cc[nH]c1.
What is the InChIKey of (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole?
The InChIKey is QJXLEBHUEISNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O.C4H5N/c1-13-7-8-17-19(21(13)12-22)10-9-18-16-6-4-3-5-15(16)14(2)11-20(17)18;1-2-4-5-3-1/h3-6,9-11,13,21-22H,7-8,12H2,1-2H3;1-5H.
What are the key properties of (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole?
(2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole has a molecular weight of 357.50 g/mol, XLogP of 5.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-1,2,3,4-tetrahydrochrysen-1-yl)methanol;1H-pyrrole is sourced from PubChem (CID 174623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).