(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

C26H35NO7 — CID 163138572

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CO)C(=O)O)C3=O
InChIInChI=1S/C26H35NO7/c1-13-5-6-19-24(2,3)20(30)7-8-25(19,4)26(13)10-15-18(29)9-14-16(21(15)34-26)11-27(22(14)31)17(12-28)23(32)33/h9,13,17,19-20,28-30H,5-8,10-12H2,1-4H3,(H,32,33)/t13-,17+,19-,20+,25-,26+/m1/s1
InChIKeyIXMFYJPTFYSSHB-MGEAMFDSSA-N
MW473.57 g/mol
LogP2.70
Rot. Bonds3

About (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

(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 (PubChem CID 163138572) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163138572
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CO)C(=O)O)C3=O
InChIInChI=1S/C26H35NO7/c1-13-5-6-19-24(2,3)20(30)7-8-25(19,4)26(13)10-15-18(29)9-14-16(21(15)34-26)11-27(22(14)31)17(12-28)23(32)33/h9,13,17,19-20,28-30H,5-8,10-12H2,1-4H3,(H,32,33)/t13-,17+,19-,20+,25-,26+/m1/s1
InChIKeyIXMFYJPTFYSSHB-MGEAMFDSSA-N
XLogP2.70
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CO)C(=O)O)C3=O.
What is the InChIKey of (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?
The InChIKey is IXMFYJPTFYSSHB-MGEAMFDSSA-N. The full InChI is InChI=1S/C26H35NO7/c1-13-5-6-19-24(2,3)20(30)7-8-25(19,4)26(13)10-15-18(29)9-14-16(21(15)34-26)11-27(22(14)31)17(12-28)23(32)33/h9,13,17,19-20,28-30H,5-8,10-12H2,1-4H3,(H,32,33)/t13-,17+,19-,20+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.57 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163138572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).