bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol

C29H30O2 — CID 174916141

IUPACbis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
SMILESC1=CCC=C1.C1=CCC=C1.OC(O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C19H18O2.2C5H6/c20-19(21)18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;2*1-2-4-5-3-1/h1-2,4-5,8-11,18-21H,3,6-7H2;2*1-4H,5H2
InChIKeyBJPAFSMKIHFVQE-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.73
Rot. Bonds1

About bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol

bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol (PubChem CID 174916141) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
PubChem CID174916141
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Namebis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
SMILESC1=CCC=C1.C1=CCC=C1.OC(O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C19H18O2.2C5H6/c20-19(21)18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;2*1-2-4-5-3-1/h1-2,4-5,8-11,18-21H,3,6-7H2;2*1-4H,5H2
InChIKeyBJPAFSMKIHFVQE-UHFFFAOYSA-N
XLogP6.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol?
The IUPAC name of bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol (CID 174916141) is bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol.
What is the SMILES notation for bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol?
The canonical SMILES for bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol is C1=CCC=C1.C1=CCC=C1.OC(O)C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol?
The InChIKey is BJPAFSMKIHFVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.2C5H6/c20-19(21)18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;2*1-2-4-5-3-1/h1-2,4-5,8-11,18-21H,3,6-7H2;2*1-4H,5H2.
What are the key properties of bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol?
bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol has a molecular weight of 410.56 g/mol, XLogP of 6.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol is sourced from PubChem (CID 174916141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).