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

C26H37NO2 — CID 23629538

IUPAC(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one
SMILESC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/C(C)C)NC1=O
InChIInChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/b17-8+,19-11-/t16-,21+,22-,23+,26+/m0/s1
InChIKeyTXVWNUBEANXHMB-HHBHXJOWSA-N
MW395.59 g/mol
LogP5.75
Rot. Bonds4

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

(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one (PubChem CID 23629538) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one.

Molecular Properties

Compound Name(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one
PubChem CID23629538
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one
SMILESC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/C(C)C)NC1=O
InChIInChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/b17-8+,19-11-/t16-,21+,22-,23+,26+/m0/s1
InChIKeyTXVWNUBEANXHMB-HHBHXJOWSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one?
The IUPAC name of (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one (CID 23629538) is (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one.
What is the SMILES notation for (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one?
The canonical SMILES for (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one is 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=C/C(=C/C(C)C)NC1=O.
What is the InChIKey of (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one?
The InChIKey is TXVWNUBEANXHMB-HHBHXJOWSA-N. The full InChI is InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/b17-8+,19-11-/t16-,21+,22-,23+,26+/m0/s1.
What are the key properties of (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one?
(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one has a molecular weight of 395.59 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(2-methylpropylidene)pyrrol-2-one is sourced from PubChem (CID 23629538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).