(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one

C21H34O3 — CID 95565305

IUPAC(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one
SMILESCO[C@@H]1CC[C@@H]2[C@@]1(C)C(=O)C[C@H]1CC[C@H](C)[C@@H](CCC(C)=O)[C@@]12C
InChIInChI=1S/C21H34O3/c1-13-6-8-15-12-18(23)21(4)17(10-11-19(21)24-5)20(15,3)16(13)9-7-14(2)22/h13,15-17,19H,6-12H2,1-5H3/t13-,15+,16+,17-,19+,20+,21-/m0/s1
InChIKeyPHAJXBJNUVKPBE-NHGIHJHGSA-N
MW334.50 g/mol
LogP4.43
Rot. Bonds4

About (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one

(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one (PubChem CID 95565305) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one.

Molecular Properties

Compound Name(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one
PubChem CID95565305
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one
SMILESCO[C@@H]1CC[C@@H]2[C@@]1(C)C(=O)C[C@H]1CC[C@H](C)[C@@H](CCC(C)=O)[C@@]12C
InChIInChI=1S/C21H34O3/c1-13-6-8-15-12-18(23)21(4)17(10-11-19(21)24-5)20(15,3)16(13)9-7-14(2)22/h13,15-17,19H,6-12H2,1-5H3/t13-,15+,16+,17-,19+,20+,21-/m0/s1
InChIKeyPHAJXBJNUVKPBE-NHGIHJHGSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one?
The IUPAC name of (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one (CID 95565305) is (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one.
What is the SMILES notation for (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one?
The canonical SMILES for (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one is CO[C@@H]1CC[C@@H]2[C@@]1(C)C(=O)C[C@H]1CC[C@H](C)[C@@H](CCC(C)=O)[C@@]12C.
What is the InChIKey of (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one?
The InChIKey is PHAJXBJNUVKPBE-NHGIHJHGSA-N. The full InChI is InChI=1S/C21H34O3/c1-13-6-8-15-12-18(23)21(4)17(10-11-19(21)24-5)20(15,3)16(13)9-7-14(2)22/h13,15-17,19H,6-12H2,1-5H3/t13-,15+,16+,17-,19+,20+,21-/m0/s1.
What are the key properties of (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one?
(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one has a molecular weight of 334.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one is sourced from PubChem (CID 95565305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).