(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one

C15H22O4 — CID 134874818

IUPAC(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCOC[C@@]12CCC3(CC1=CC(=O)[C@H](C)C2)OCCO3
InChIInChI=1S/C15H22O4/c1-11-8-14(10-17-2)3-4-15(18-5-6-19-15)9-12(14)7-13(11)16/h7,11H,3-6,8-10H2,1-2H3/t11-,14+/m1/s1
InChIKeySMMIQGFSVQGUMI-RISCZKNCSA-N
MW266.34 g/mol
LogP2.08
Rot. Bonds2

About (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one

(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 134874818) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID134874818
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCOC[C@@]12CCC3(CC1=CC(=O)[C@H](C)C2)OCCO3
InChIInChI=1S/C15H22O4/c1-11-8-14(10-17-2)3-4-15(18-5-6-19-15)9-12(14)7-13(11)16/h7,11H,3-6,8-10H2,1-2H3/t11-,14+/m1/s1
InChIKeySMMIQGFSVQGUMI-RISCZKNCSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one (CID 134874818) is (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one is COC[C@@]12CCC3(CC1=CC(=O)[C@H](C)C2)OCCO3.
What is the InChIKey of (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is SMMIQGFSVQGUMI-RISCZKNCSA-N. The full InChI is InChI=1S/C15H22O4/c1-11-8-14(10-17-2)3-4-15(18-5-6-19-15)9-12(14)7-13(11)16/h7,11H,3-6,8-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one?
(3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 266.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 134874818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).