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

C20H26O3 — CID 118291500

IUPAC(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(Cc2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H26O3/c1-15-17-8-5-9-18(21)19(17,14-16-6-3-2-4-7-16)10-11-20(15)22-12-13-23-20/h2-4,6-7,15,17H,5,8-14H2,1H3/t15-,17-,19+/m0/s1
InChIKeyLAKHMXSTLQWTMD-VDZJLULYSA-N
MW314.42 g/mol
LogP3.76
Rot. Bonds2

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

(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (PubChem CID 118291500) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
PubChem CID118291500
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(Cc2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H26O3/c1-15-17-8-5-9-18(21)19(17,14-16-6-3-2-4-7-16)10-11-20(15)22-12-13-23-20/h2-4,6-7,15,17H,5,8-14H2,1H3/t15-,17-,19+/m0/s1
InChIKeyLAKHMXSTLQWTMD-VDZJLULYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (CID 118291500) is (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is C[C@H]1[C@@H]2CCCC(=O)[C@@]2(Cc2ccccc2)CCC12OCCO2.
What is the InChIKey of (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is LAKHMXSTLQWTMD-VDZJLULYSA-N. The full InChI is InChI=1S/C20H26O3/c1-15-17-8-5-9-18(21)19(17,14-16-6-3-2-4-7-16)10-11-20(15)22-12-13-23-20/h2-4,6-7,15,17H,5,8-14H2,1H3/t15-,17-,19+/m0/s1.
What are the key properties of (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one has a molecular weight of 314.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 118291500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).