(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one

C22H32O4 — CID 143419709

IUPAC(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC1C(C2CCC3(CCC(=O)O3)[C@@]2(C)CO)CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-14-17(5-4-15-12-16(24)6-9-20(14,15)2)18-7-10-22(21(18,3)13-23)11-8-19(25)26-22/h12,14,17-18,23H,4-11,13H2,1-3H3/t14?,17?,18?,20-,21+,22?/m1/s1
InChIKeyMQGAKNHVKGOKEM-NIRGEGHOSA-N
MW360.49 g/mol
LogP3.81
Rot. Bonds2

About (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one

(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 143419709) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID143419709
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESCC1C(C2CCC3(CCC(=O)O3)[C@@]2(C)CO)CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-14-17(5-4-15-12-16(24)6-9-20(14,15)2)18-7-10-22(21(18,3)13-23)11-8-19(25)26-22/h12,14,17-18,23H,4-11,13H2,1-3H3/t14?,17?,18?,20-,21+,22?/m1/s1
InChIKeyMQGAKNHVKGOKEM-NIRGEGHOSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110
13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77236714
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819

Frequently Asked Questions

What is the IUPAC name of (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one (CID 143419709) is (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one is CC1C(C2CCC3(CCC(=O)O3)[C@@]2(C)CO)CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is MQGAKNHVKGOKEM-NIRGEGHOSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-17(5-4-15-12-16(24)6-9-20(14,15)2)18-7-10-22(21(18,3)13-23)11-8-19(25)26-22/h12,14,17-18,23H,4-11,13H2,1-3H3/t14?,17?,18?,20-,21+,22?/m1/s1.
What are the key properties of (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
(9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 360.49 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-8-[(8aR)-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]-9-(hydroxymethyl)-9-methyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 143419709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).