(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

C23H32N2O3 — CID 124859333

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN=C3N
InChIInChI=1S/C23H32N2O3/c1-12-5-6-17-21(2,3)18(27)7-8-22(17,4)23(12)10-14-16(26)9-13-15(19(14)28-23)11-25-20(13)24/h9,12,17-18,26-27H,5-8,10-11H2,1-4H3,(H2,24,25)/t12-,17-,18-,22+,23+/m1/s1
InChIKeyYFEDMPPDOYSQSZ-LORSETISSA-N
MW384.52 g/mol
LogP3.52
Rot. Bonds

About (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

(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 (PubChem CID 124859333) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124859333
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN=C3N
InChIInChI=1S/C23H32N2O3/c1-12-5-6-17-21(2,3)18(27)7-8-22(17,4)23(12)10-14-16(26)9-13-15(19(14)28-23)11-25-20(13)24/h9,12,17-18,26-27H,5-8,10-11H2,1-4H3,(H2,24,25)/t12-,17-,18-,22+,23+/m1/s1
InChIKeyYFEDMPPDOYSQSZ-LORSETISSA-N
XLogP3.52
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-[(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
(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
(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
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
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
CID 170990545
(2R,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol
CID 162901579
[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
CID 170989078
(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
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN=C3N.
What is the InChIKey of (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?
The InChIKey is YFEDMPPDOYSQSZ-LORSETISSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-12-5-6-17-21(2,3)18(27)7-8-22(17,4)23(12)10-14-16(26)9-13-15(19(14)28-23)11-25-20(13)24/h9,12,17-18,26-27H,5-8,10-11H2,1-4H3,(H2,24,25)/t12-,17-,18-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.52 g/mol, XLogP of 3.52, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124859333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).