3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one

C32H43NO4 — CID 6475762

IUPAC3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one
SMILESCCC(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19?,20-,26+,27-,28+,31+,32?/m0/s1
InChIKeyDZMMOKIPXHQOJN-KXVCVXEUSA-N
MW505.70 g/mol
LogP5.88
Rot. Bonds7

About 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one

3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one (PubChem CID 6475762) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one
PubChem CID6475762
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one
SMILESCCC(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19?,20-,26+,27-,28+,31+,32?/m0/s1
InChIKeyDZMMOKIPXHQOJN-KXVCVXEUSA-N
XLogP5.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one?
The IUPAC name of 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one (CID 6475762) is 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one.
What is the SMILES notation for 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one?
The canonical SMILES for 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one is CCC(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one?
The InChIKey is DZMMOKIPXHQOJN-KXVCVXEUSA-N. The full InChI is InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19?,20-,26+,27-,28+,31+,32?/m0/s1.
What are the key properties of 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one?
3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one has a molecular weight of 505.70 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one is sourced from PubChem (CID 6475762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).