(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

C29H41NO7 — CID 139584630

IUPAC(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
SMILESCC(C)C[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C29H41NO7/c1-14(2)9-19(26(35)36)30-13-18-16(25(30)34)10-20(31)17-11-29(37-23(17)18)15(3)7-8-22-27(4,5)24(33)21(32)12-28(22,29)6/h10,14-15,19,21-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t15-,19+,21-,22+,24-,28+,29-/m1/s1
InChIKeySMSPTZUKTTULDE-OINGEMJRSA-N
MW515.65 g/mol
LogP3.73
Rot. Bonds4

About (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

(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 (PubChem CID 139584630) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139584630
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name(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
SMILESCC(C)C[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C29H41NO7/c1-14(2)9-19(26(35)36)30-13-18-16(25(30)34)10-20(31)17-11-29(37-23(17)18)15(3)7-8-22-27(4,5)24(33)21(32)12-28(22,29)6/h10,14-15,19,21-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t15-,19+,21-,22+,24-,28+,29-/m1/s1
InChIKeySMSPTZUKTTULDE-OINGEMJRSA-N
XLogP3.73
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O.
What is the InChIKey of (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?
The InChIKey is SMSPTZUKTTULDE-OINGEMJRSA-N. The full InChI is InChI=1S/C29H41NO7/c1-14(2)9-19(26(35)36)30-13-18-16(25(30)34)10-20(31)17-11-29(37-23(17)18)15(3)7-8-22-27(4,5)24(33)21(32)12-28(22,29)6/h10,14-15,19,21-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t15-,19+,21-,22+,24-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.65 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139584630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).