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

C13H18O3 — CID 10922104

IUPAC(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C13H18O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9H,2-8H2,1H3/t12-/m1/s1
InChIKeyMEFBHOLFGORPSD-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds

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

(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 10922104) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID10922104
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C13H18O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9H,2-8H2,1H3/t12-/m1/s1
InChIKeyMEFBHOLFGORPSD-GFCCVEGCSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 10922104) is (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@@]12CCC(=O)C=C1CCCC21OCCO1.
What is the InChIKey of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is MEFBHOLFGORPSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9H,2-8H2,1H3/t12-/m1/s1.
What are the key properties of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 222.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 10922104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).