(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

C22H32O2 — CID 142077757

About (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (PubChem CID 142077757) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

Molecular Properties

• Compound Name: (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• PubChem CID: 142077757
• Molecular Formula: C22H32O2
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.24
• IUPAC Name: (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• SMILES: C/C=C\[C@@]1(C)/C(=C\C=O)CCC2C3CC[C@H](C(C)=O)C3(C)CCC21
• InChI: InChI=1S/C22H32O2/c1-5-12-21(3)16(11-14-23)6-7-17-19-9-8-18(15(2)24)22(19,4)13-10-20(17)21/h5,11-12,14,17-20H,6-10,13H2,1-4H3/b12-5-,16-11-/t17?,18-,19?,20?,21+,22?/m1/s1
• InChIKey: NWGWNFGPZSDUNY-FQVOUDJCSA-N
• XLogP: 5.14
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	328.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The IUPAC name of (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (CID 142077757) is (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

What is the SMILES notation for (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The canonical SMILES for (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is C/C=C\[C@@]1(C)/C(=C\C=O)CCC2C3CC[C@H](C(C)=O)C3(C)CCC21.

What is the InChIKey of (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The InChIKey is NWGWNFGPZSDUNY-FQVOUDJCSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-12-21(3)16(11-14-23)6-7-17-19-9-8-18(15(2)24)22(19,4)13-10-20(17)21/h5,11-12,14,17-20H,6-10,13H2,1-4H3/b12-5-,16-11-/t17?,18-,19?,20?,21+,22?/m1/s1.

What are the key properties of (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde has a molecular weight of 328.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is sourced from PubChem (CID 142077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).