2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

C20H34O4 — CID 122398229

IUPAC2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2
InChIInChI=1S/C20H34O4/c1-13-6-7-14-17(2,3)15(21)8-9-19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14-,15+,18+,19-,20+/m0/s1
InChIKeyKCLVLUSMFYUPAY-BFAVYNAKSA-N
MW338.49 g/mol
LogP4.00
Rot. Bonds2

About 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 122398229) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID122398229
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2
InChIInChI=1S/C20H34O4/c1-13-6-7-14-17(2,3)15(21)8-9-19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14-,15+,18+,19-,20+/m0/s1
InChIKeyKCLVLUSMFYUPAY-BFAVYNAKSA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS,5aR,6R,8S,9R,9aS,9bS)-Decahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
CID 15540432
Varanic acid
CID 3080578
Methyl 3-alpha,7-alpha-diacetoxy-12-alpha-hydroxy-5-beta-cholan-24-oate
CID 107458
Arabsin
CID 131751919
(3aS,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-4,13-dihydroxy-3,5b,8,8,11a,13a-hexamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
CID 44445343
3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oic acid
CID 5284235
Hovenidulcigenin B
CID 85245053
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718430
NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate
CID 51136443
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
Vitedoin B
CID 11771639
Crotonkinin G
CID 71578805

Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 122398229) is 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2.
What is the InChIKey of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is KCLVLUSMFYUPAY-BFAVYNAKSA-N. The full InChI is InChI=1S/C20H34O4/c1-13-6-7-14-17(2,3)15(21)8-9-19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14-,15+,18+,19-,20+/m0/s1.
What are the key properties of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 338.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 122398229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).