ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol

C23H22O — CID 169156412

IUPACethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol
SMILESCC.Cc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H16O.C2H6/c1-12-10-11-17(22)21-18(12)19-13-6-2-4-8-15(13)20(21)16-9-5-3-7-14(16)19;1-2/h2-11,19-20,22H,1H3;1-2H3
InChIKeyNVWCTFIZIFXSMO-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.71
Rot. Bonds

About ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol

ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol (PubChem CID 169156412) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol.

Molecular Properties

Compound Nameethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol
PubChem CID169156412
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Nameethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol
SMILESCC.Cc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H16O.C2H6/c1-12-10-11-17(22)21-18(12)19-13-6-2-4-8-15(13)20(21)16-9-5-3-7-14(16)19;1-2/h2-11,19-20,22H,1H3;1-2H3
InChIKeyNVWCTFIZIFXSMO-UHFFFAOYSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol?
The IUPAC name of ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol (CID 169156412) is ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol.
What is the SMILES notation for ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol?
The canonical SMILES for ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol is CC.Cc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol?
The InChIKey is NVWCTFIZIFXSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O.C2H6/c1-12-10-11-17(22)21-18(12)19-13-6-2-4-8-15(13)20(21)16-9-5-3-7-14(16)19;1-2/h2-11,19-20,22H,1H3;1-2H3.
What are the key properties of ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol?
ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol has a molecular weight of 314.43 g/mol, XLogP of 5.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-3-ol is sourced from PubChem (CID 169156412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).