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

C32H39NO6 — CID 156583090

IUPAC2-[(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
SMILESC[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(C(Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C32H39NO6/c1-18-10-11-25-30(2,3)26(35)12-13-31(25,4)32(18)16-21-24(34)15-20-22(27(21)39-32)17-33(28(20)36)23(29(37)38)14-19-8-6-5-7-9-19/h5-9,15,18,23,25-26,34-35H,10-14,16-17H2,1-4H3,(H,37,38)/t18-,23?,25+,26-,31+,32-/m0/s1
InChIKeyMUPAWUGNYWIXIO-MDBQUTEJSA-N
MW533.67 g/mol
LogP4.95
Rot. Bonds4

About 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

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 (PubChem CID 156583090) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID156583090
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Name2-[(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
SMILESC[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(C(Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C32H39NO6/c1-18-10-11-25-30(2,3)26(35)12-13-31(25,4)32(18)16-21-24(34)15-20-22(27(21)39-32)17-33(28(20)36)23(29(37)38)14-19-8-6-5-7-9-19/h5-9,15,18,23,25-26,34-35H,10-14,16-17H2,1-4H3,(H,37,38)/t18-,23?,25+,26-,31+,32-/m0/s1
InChIKeyMUPAWUGNYWIXIO-MDBQUTEJSA-N
XLogP4.95
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(C(Cc1ccccc1)C(=O)O)C3=O.
What is the InChIKey of 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?
The InChIKey is MUPAWUGNYWIXIO-MDBQUTEJSA-N. The full InChI is InChI=1S/C32H39NO6/c1-18-10-11-25-30(2,3)26(35)12-13-31(25,4)32(18)16-21-24(34)15-20-22(27(21)39-32)17-33(28(20)36)23(29(37)38)14-19-8-6-5-7-9-19/h5-9,15,18,23,25-26,34-35H,10-14,16-17H2,1-4H3,(H,37,38)/t18-,23?,25+,26-,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.67 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).