(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

C30H39NO10 — CID 23955790

IUPAC(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
SMILESCC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C
InChIInChI=1S/C30H39NO10/c1-14-6-8-22-28(3,4)25(40-15(2)32)21(34)12-29(22,5)30(14)11-17-20(33)10-16-18(24(17)41-30)13-31(26(16)37)19(27(38)39)7-9-23(35)36/h10,14,19,21-22,25,33-34H,6-9,11-13H2,1-5H3,(H,35,36)(H,38,39)/t14-,19+,21?,22?,25-,29+,30-/m1/s1
InChIKeyLJNMHPFLAKKPEX-NNLYEZRGSA-N
MW573.64 g/mol
LogP3.11
Rot. Bonds6

About (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

(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 (PubChem CID 23955790) has the molecular formula C30H39NO10 and a molecular weight of 573.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23955790
Molecular FormulaC30H39NO10
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name(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
SMILESCC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C
InChIInChI=1S/C30H39NO10/c1-14-6-8-22-28(3,4)25(40-15(2)32)21(34)12-29(22,5)30(14)11-17-20(33)10-16-18(24(17)41-30)13-31(26(16)37)19(27(38)39)7-9-23(35)36/h10,14,19,21-22,25,33-34H,6-9,11-13H2,1-5H3,(H,35,36)(H,38,39)/t14-,19+,21?,22?,25-,29+,30-/m1/s1
InChIKeyLJNMHPFLAKKPEX-NNLYEZRGSA-N
XLogP3.11
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C.
What is the InChIKey of (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?
The InChIKey is LJNMHPFLAKKPEX-NNLYEZRGSA-N. The full InChI is InChI=1S/C30H39NO10/c1-14-6-8-22-28(3,4)25(40-15(2)32)21(34)12-29(22,5)30(14)11-17-20(33)10-16-18(24(17)41-30)13-31(26(16)37)19(27(38)39)7-9-23(35)36/h10,14,19,21-22,25,33-34H,6-9,11-13H2,1-5H3,(H,35,36)(H,38,39)/t14-,19+,21?,22?,25-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23955790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).