(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione

C20H30O2 — CID 46833123

IUPAC(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CCC(=O)[C@H](C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)19-16-8-7-15(4)17(21)9-6-14(3)10-11-20(16,5)12-18(19)22/h10,15-16H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,20-/m1/s1
InChIKeyFFKOVFHESHSZPF-LBVAQWGJSA-N
MW302.46 g/mol
LogP5.03
Rot. Bonds

About (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione

(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione (PubChem CID 46833123) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione.

Molecular Properties

Compound Name(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione
PubChem CID46833123
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CCC(=O)[C@H](C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)19-16-8-7-15(4)17(21)9-6-14(3)10-11-20(16,5)12-18(19)22/h10,15-16H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,20-/m1/s1
InChIKeyFFKOVFHESHSZPF-LBVAQWGJSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione?
The IUPAC name of (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione (CID 46833123) is (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione.
What is the SMILES notation for (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione?
The canonical SMILES for (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CCC(=O)[C@H](C)CC[C@H]12.
What is the InChIKey of (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione?
The InChIKey is FFKOVFHESHSZPF-LBVAQWGJSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)19-16-8-7-15(4)17(21)9-6-14(3)10-11-20(16,5)12-18(19)22/h10,15-16H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,20-/m1/s1.
What are the key properties of (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione?
(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione has a molecular weight of 302.46 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione is sourced from PubChem (CID 46833123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).