bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol

C27H30O8 — CID 139071793

IUPACbis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
SMILESCC(C)=O.CC(C)=O.Oc1cc2c(cc1O)Cc1cc(O)c(O)cc1Cc1cc(O)c(O)cc1C2
InChIInChI=1S/C21H18O6.2C3H6O/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24;2*1-3(2)4/h4-9,22-27H,1-3H2;2*1-2H3
InChIKeyNXSKYCCRPTVRTA-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.20
Rot. Bonds

About bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol

bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol (PubChem CID 139071793) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol.

Molecular Properties

Compound Namebis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
PubChem CID139071793
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Namebis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
SMILESCC(C)=O.CC(C)=O.Oc1cc2c(cc1O)Cc1cc(O)c(O)cc1Cc1cc(O)c(O)cc1C2
InChIInChI=1S/C21H18O6.2C3H6O/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24;2*1-3(2)4/h4-9,22-27H,1-3H2;2*1-2H3
InChIKeyNXSKYCCRPTVRTA-UHFFFAOYSA-N
XLogP4.20
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol?
The IUPAC name of bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol (CID 139071793) is bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol.
What is the SMILES notation for bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol?
The canonical SMILES for bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol is CC(C)=O.CC(C)=O.Oc1cc2c(cc1O)Cc1cc(O)c(O)cc1Cc1cc(O)c(O)cc1C2.
What is the InChIKey of bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol?
The InChIKey is NXSKYCCRPTVRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6.2C3H6O/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24;2*1-3(2)4/h4-9,22-27H,1-3H2;2*1-2H3.
What are the key properties of bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol?
bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol has a molecular weight of 482.53 g/mol, XLogP of 4.20, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol is sourced from PubChem (CID 139071793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).