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

C47H38O4 — CID 11433818

IUPAC[(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol
SMILESCC1(C)O[C@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)[C@@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)O1
InChIInChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-27-11-19-31-15-3-7-23-35(31)39)40-28-12-20-32-16-4-8-24-36(32)40)44(51-45)47(49,41-29-13-21-33-17-5-9-25-37(33)41)42-30-14-22-34-18-6-10-26-38(34)42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m0/s1
InChIKeyWTZVNZRNIOJACO-CXNSMIOJSA-N
MW666.82 g/mol
LogP9.99
Rot. Bonds6

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

[(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol (PubChem CID 11433818) has the molecular formula C47H38O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol.

Molecular Properties

Compound Name[(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol
PubChem CID11433818
Molecular FormulaC47H38O4
Molecular Weight666.82 g/mol
Exact Mass666.28
IUPAC Name[(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol
SMILESCC1(C)O[C@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)[C@@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)O1
InChIInChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-27-11-19-31-15-3-7-23-35(31)39)40-28-12-20-32-16-4-8-24-36(32)40)44(51-45)47(49,41-29-13-21-33-17-5-9-25-37(33)41)42-30-14-22-34-18-6-10-26-38(34)42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m0/s1
InChIKeyWTZVNZRNIOJACO-CXNSMIOJSA-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 [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol?
The IUPAC name of [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol (CID 11433818) is [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol.
What is the SMILES notation for [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol?
The canonical SMILES for [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol is CC1(C)O[C@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)[C@@H](C(O)(c2cccc3ccccc23)c2cccc3ccccc23)O1.
What is the InChIKey of [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol?
The InChIKey is WTZVNZRNIOJACO-CXNSMIOJSA-N. The full InChI is InChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-27-11-19-31-15-3-7-23-35(31)39)40-28-12-20-32-16-4-8-24-36(32)40)44(51-45)47(49,41-29-13-21-33-17-5-9-25-37(33)41)42-30-14-22-34-18-6-10-26-38(34)42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m0/s1.
What are the key properties of [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol?
[(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-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 [(4S,5S)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-1-ylmethanol is sourced from PubChem (CID 11433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).