(2S)-2-[(2R,3S,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-methylbutanoic acid

C28H39NO7 — CID 45359340

IUPAC(2S)-2-[(2R,3S,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-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)/t14-,19-,20?,21+,23-,27+,28-/m1/s1
InChIKeyJJWKFIISZGZPHY-PTNCSMPOSA-N
MW501.62 g/mol
LogP3.34
Rot. Bonds3

About (2S)-2-[(2R,3S,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-methylbutanoic acid

(2S)-2-[(2R,3S,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-methylbutanoic acid (PubChem CID 45359340) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,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-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,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-methylbutanoic acid
PubChem CID45359340
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name(2S)-2-[(2R,3S,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-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)/t14-,19-,20?,21+,23-,27+,28-/m1/s1
InChIKeyJJWKFIISZGZPHY-PTNCSMPOSA-N
XLogP3.34
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2R,3S,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-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,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-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2R,3S,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-methylbutanoic acid (CID 45359340) is (2S)-2-[(2R,3S,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-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2R,3S,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-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2R,3S,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-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O.
What is the InChIKey of (2S)-2-[(2R,3S,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-methylbutanoic acid?
The InChIKey is JJWKFIISZGZPHY-PTNCSMPOSA-N. The full InChI is InChI=1S/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)/t14-,19-,20?,21+,23-,27+,28-/m1/s1.
What are the key properties of (2S)-2-[(2R,3S,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-methylbutanoic acid?
(2S)-2-[(2R,3S,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-methylbutanoic acid has a molecular weight of 501.62 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,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-methylbutanoic acid is sourced from PubChem (CID 45359340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).