[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C25H32O7 — CID 135056039

IUPAC[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESCOC1CC(CC(=O)O[C@@H](C)c2ccc3ccccc3c2)OC2(CC(O)CC(CO)O2)C1
InChIInChI=1S/C25H32O7/c1-16(18-8-7-17-5-3-4-6-19(17)9-18)30-24(28)12-21-11-22(29-2)14-25(31-21)13-20(27)10-23(15-26)32-25/h3-9,16,20-23,26-27H,10-15H2,1-2H3/t16-,20?,21?,22?,23?,25?/m0/s1
InChIKeySUMPCTZOVAAFII-XHLMKCFWSA-N
MW444.52 g/mol
LogP3.26
Rot. Bonds6

About [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 135056039) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Name[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID135056039
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESCOC1CC(CC(=O)O[C@@H](C)c2ccc3ccccc3c2)OC2(CC(O)CC(CO)O2)C1
InChIInChI=1S/C25H32O7/c1-16(18-8-7-17-5-3-4-6-19(17)9-18)30-24(28)12-21-11-22(29-2)14-25(31-21)13-20(27)10-23(15-26)32-25/h3-9,16,20-23,26-27H,10-15H2,1-2H3/t16-,20?,21?,22?,23?,25?/m0/s1
InChIKeySUMPCTZOVAAFII-XHLMKCFWSA-N
XLogP3.26
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-naphthalen-2-ylethyl pentanoate
CID 46886522
[(1R)-1-naphthalen-2-ylethyl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 97196762
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[(1R)-1-quinolin-3-ylethyl] 2-morpholin-4-ylacetate
CID 97308909
3-(hydroxymethyl)-N-(1-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 111443508
[(1S)-1-phenylethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881119
1-methoxy-1-[(1R)-1-naphthalen-2-ylethoxy]butan-2-one
CID 101017960
1-(16,32-dithiaoctacyclo[15.15.0.02,15.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28,30-pentadecaen-9-yl)ethyl propanoate
CID 160955253
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 135244751

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 135056039) is [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is COC1CC(CC(=O)O[C@@H](C)c2ccc3ccccc3c2)OC2(CC(O)CC(CO)O2)C1.
What is the InChIKey of [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is SUMPCTZOVAAFII-XHLMKCFWSA-N. The full InChI is InChI=1S/C25H32O7/c1-16(18-8-7-17-5-3-4-6-19(17)9-18)30-24(28)12-21-11-22(29-2)14-25(31-21)13-20(27)10-23(15-26)32-25/h3-9,16,20-23,26-27H,10-15H2,1-2H3/t16-,20?,21?,22?,23?,25?/m0/s1.
What are the key properties of [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 444.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 135056039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).