2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid

C20H30O5 — CID 10498058

IUPAC2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC1=CC(=O)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
InChIInChI=1S/C20H30O5/c1-13-10-14(22)16-17(2,12-21)6-5-7-19(16,4)20(13)9-8-18(3,25-20)11-15(23)24/h10,16,21H,5-9,11-12H2,1-4H3,(H,23,24)/t16-,17-,18-,19-,20+/m0/s1
InChIKeyYKJKZQHYTCDZKN-VYJAJWGXSA-N
MW350.46 g/mol
LogP3.10
Rot. Bonds3

About 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 10498058) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID10498058
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC1=CC(=O)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
InChIInChI=1S/C20H30O5/c1-13-10-14(22)16-17(2,12-21)6-5-7-19(16,4)20(13)9-8-18(3,25-20)11-15(23)24/h10,16,21H,5-9,11-12H2,1-4H3,(H,23,24)/t16-,17-,18-,19-,20+/m0/s1
InChIKeyYKJKZQHYTCDZKN-VYJAJWGXSA-N
XLogP3.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid with MolForge

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Related Compounds

2-[(2'R,8R,8As)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 20054931
[(1R,2R,4S,7S,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145967005
Cinnamosmolide
CID 12303262
3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
CID 21679042
Glenthmycin M
CID 129532624
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166625818
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 3-methylbut-3-enoate
CID 166632474
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] propanoate
CID 166634793
[(2R,4R,8R,9S,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] prop-2-enoate
CID 166636105
[(1S,3R,6R,7E,11E,13R,16S,17S,20S,21R,22S)-23-hydroxy-3,4,6,8,12,14,20,22-octamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-17-yl] pentanoate
CID 168271651
Glenthmycin L
CID 168297538
18-Deoxy-portulide
CID 15818204

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 10498058) is 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid is CC1=CC(=O)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2.
What is the InChIKey of 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is YKJKZQHYTCDZKN-VYJAJWGXSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-10-14(22)16-17(2,12-21)6-5-7-19(16,4)20(13)9-8-18(3,25-20)11-15(23)24/h10,16,21H,5-9,11-12H2,1-4H3,(H,23,24)/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 350.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4R,4aS,8R,8aS)-4-(hydroxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 10498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).