[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol

C47H38O4 — CID 10919449

IUPAC[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol
SMILESCC1(C)O[C@@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)[C@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)O1
InChIInChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40)44(51-45)47(49,41-25-21-33-13-5-9-17-37(33)29-41)42-26-22-34-14-6-10-18-38(34)30-42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m1/s1
InChIKeyQWADMRIAKWGVBF-NDOUMJCMSA-N
MW666.82 g/mol
LogP9.99
Rot. Bonds6

About [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol

[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol (PubChem CID 10919449) has the molecular formula C47H38O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol.

Molecular Properties

Compound Name[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol
PubChem CID10919449
Molecular FormulaC47H38O4
Molecular Weight666.82 g/mol
Exact Mass666.28
IUPAC Name[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol
SMILESCC1(C)O[C@@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)[C@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)O1
InChIInChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40)44(51-45)47(49,41-25-21-33-13-5-9-17-37(33)29-41)42-26-22-34-14-6-10-18-38(34)30-42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m1/s1
InChIKeyQWADMRIAKWGVBF-NDOUMJCMSA-N
XLogP9.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol?
The IUPAC name of [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol (CID 10919449) is [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol.
What is the SMILES notation for [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol?
The canonical SMILES for [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol is CC1(C)O[C@@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)[C@H](C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)O1.
What is the InChIKey of [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol?
The InChIKey is QWADMRIAKWGVBF-NDOUMJCMSA-N. The full InChI is InChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40)44(51-45)47(49,41-25-21-33-13-5-9-17-37(33)29-41)42-26-22-34-14-6-10-18-38(34)30-42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m1/s1.
What are the key properties of [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol?
[(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol has a molecular weight of 666.82 g/mol, XLogP of 9.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol is sourced from PubChem (CID 10919449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).