(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one

C20H28O5 — CID 58952625

IUPAC(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
SMILESC[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C20H28O5/c1-19(12-22)17(4-5-18(19)23)15-3-2-13-10-20(24-8-9-25-20)7-6-14(13)16(15)11-21/h10,15,17,21-22H,2-9,11-12H2,1H3/t15?,17?,19-/m0/s1
InChIKeyFQRODAISYDGRJJ-KVWWFHCMSA-N
MW348.44 g/mol
LogP2.13
Rot. Bonds3

About (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one

(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one (PubChem CID 58952625) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
PubChem CID58952625
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
SMILESC[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C20H28O5/c1-19(12-22)17(4-5-18(19)23)15-3-2-13-10-20(24-8-9-25-20)7-6-14(13)16(15)11-21/h10,15,17,21-22H,2-9,11-12H2,1H3/t15?,17?,19-/m0/s1
InChIKeyFQRODAISYDGRJJ-KVWWFHCMSA-N
XLogP2.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The IUPAC name of (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one (CID 58952625) is (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one is C[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3.
What is the InChIKey of (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The InChIKey is FQRODAISYDGRJJ-KVWWFHCMSA-N. The full InChI is InChI=1S/C20H28O5/c1-19(12-22)17(4-5-18(19)23)15-3-2-13-10-20(24-8-9-25-20)7-6-14(13)16(15)11-21/h10,15,17,21-22H,2-9,11-12H2,1H3/t15?,17?,19-/m0/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
(2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 58952625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).