(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione

C20H27NO3 — CID 22793026

IUPAC(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
SMILESCc1noc(C)c1CC1C(=O)CC[C@@H]2[C@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C20H27NO3/c1-11-15(12(2)24-21-11)10-16-13-8-9-20(3)17(5-7-19(20)23)14(13)4-6-18(16)22/h13-14,16-17H,4-10H2,1-3H3/t13-,14-,16?,17+,20+/m1/s1
InChIKeyKKGTYANRUOHFHJ-BHKRVGRBSA-N
MW329.44 g/mol
LogP3.82
Rot. Bonds2

About (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione

(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione (PubChem CID 22793026) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione.

Molecular Properties

Compound Name(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
PubChem CID22793026
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
SMILESCc1noc(C)c1CC1C(=O)CC[C@@H]2[C@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C20H27NO3/c1-11-15(12(2)24-21-11)10-16-13-8-9-20(3)17(5-7-19(20)23)14(13)4-6-18(16)22/h13-14,16-17H,4-10H2,1-3H3/t13-,14-,16?,17+,20+/m1/s1
InChIKeyKKGTYANRUOHFHJ-BHKRVGRBSA-N
XLogP3.82
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione?
The IUPAC name of (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione (CID 22793026) is (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione.
What is the SMILES notation for (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione?
The canonical SMILES for (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione is Cc1noc(C)c1CC1C(=O)CC[C@@H]2[C@H]1CC[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione?
The InChIKey is KKGTYANRUOHFHJ-BHKRVGRBSA-N. The full InChI is InChI=1S/C20H27NO3/c1-11-15(12(2)24-21-11)10-16-13-8-9-20(3)17(5-7-19(20)23)14(13)4-6-18(16)22/h13-14,16-17H,4-10H2,1-3H3/t13-,14-,16?,17+,20+/m1/s1.
What are the key properties of (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione?
(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione has a molecular weight of 329.44 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione is sourced from PubChem (CID 22793026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).