(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C22H34O3 — CID 70957857

IUPAC(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCC2(OCCO2)C1(C)CC[C@H]1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C22H34O3/c1-16-7-12-22(24-13-14-25-22)21(16,3)11-8-17-5-4-6-18-15-19(23)9-10-20(17,18)2/h15-17H,4-14H2,1-3H3/t16-,17-,20?,21?/m1/s1
InChIKeyUCAPSYQNEDQHIU-FBIZOPLVSA-N
MW346.51 g/mol
LogP5.04
Rot. Bonds3

About (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 70957857) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID70957857
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCC2(OCCO2)C1(C)CC[C@H]1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C22H34O3/c1-16-7-12-22(24-13-14-25-22)21(16,3)11-8-17-5-4-6-18-15-19(23)9-10-20(17,18)2/h15-17H,4-14H2,1-3H3/t16-,17-,20?,21?/m1/s1
InChIKeyUCAPSYQNEDQHIU-FBIZOPLVSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 70957857) is (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@H]1CCC2(OCCO2)C1(C)CC[C@H]1CCCC2=CC(=O)CCC21C.
What is the InChIKey of (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is UCAPSYQNEDQHIU-FBIZOPLVSA-N. The full InChI is InChI=1S/C22H34O3/c1-16-7-12-22(24-13-14-25-22)21(16,3)11-8-17-5-4-6-18-15-19(23)9-10-20(17,18)2/h15-17H,4-14H2,1-3H3/t16-,17-,20?,21?/m1/s1.
What are the key properties of (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 346.51 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[(8R)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 70957857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).