(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid

C28H37NO8 — CID 124871460

IUPAC(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O
InChIInChI=1S/C28H37NO8/c1-14-5-7-20-26(2,3)21(31)9-10-27(20,4)28(14)12-16-19(30)11-15-17(23(16)37-28)13-29(24(15)34)18(25(35)36)6-8-22(32)33/h11,14,18,20-21,30-31H,5-10,12-13H2,1-4H3,(H,32,33)(H,35,36)/t14-,18-,20-,21-,27+,28-/m1/s1
InChIKeyQZGOQORSUIQVIR-KBKALLRUSA-N
MW515.60 g/mol
LogP3.57
Rot. Bonds5

About (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid

(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid (PubChem CID 124871460) has the molecular formula C28H37NO8 and a molecular weight of 515.60 g/mol. Its IUPAC name is (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
PubChem CID124871460
Molecular FormulaC28H37NO8
Molecular Weight515.60 g/mol
Exact Mass515.25
IUPAC Name(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O
InChIInChI=1S/C28H37NO8/c1-14-5-7-20-26(2,3)21(31)9-10-27(20,4)28(14)12-16-19(30)11-15-17(23(16)37-28)13-29(24(15)34)18(25(35)36)6-8-22(32)33/h11,14,18,20-21,30-31H,5-10,12-13H2,1-4H3,(H,32,33)(H,35,36)/t14-,18-,20-,21-,27+,28-/m1/s1
InChIKeyQZGOQORSUIQVIR-KBKALLRUSA-N
XLogP3.57
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[(3S,4aS,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-5-amino-5-oxopentanoic acid
CID 162885641
(2S)-2-[(3S,4aR,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-hydroxypropanoic acid
CID 163138572
2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid
CID 156583090
(2S)-2-[(3S,7R,8R,8aS)-3-acetyloxy-2,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 23955790
5-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanoic acid
CID 125416444
(2S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-4-methylpentanoic acid
CID 139584630
(2R,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
CID 51693999
(2S,3S)-2-[(2R,3S,4aR,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylpentanoic acid
CID 38360528
(3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8'R,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
CID 163026050
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
(2R,4aS,5S,6R,8aR)-6'-amino-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[2,3-e]isoindole]-2,4'-diol
CID 124859333
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid?
The IUPAC name of (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid (CID 124871460) is (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid?
The canonical SMILES for (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid is C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O.
What is the InChIKey of (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid?
The InChIKey is QZGOQORSUIQVIR-KBKALLRUSA-N. The full InChI is InChI=1S/C28H37NO8/c1-14-5-7-20-26(2,3)21(31)9-10-27(20,4)28(14)12-16-19(30)11-15-17(23(16)37-28)13-29(24(15)34)18(25(35)36)6-8-22(32)33/h11,14,18,20-21,30-31H,5-10,12-13H2,1-4H3,(H,32,33)(H,35,36)/t14-,18-,20-,21-,27+,28-/m1/s1.
What are the key properties of (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid?
(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid has a molecular weight of 515.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid is sourced from PubChem (CID 124871460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).